9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[3-(4-methylphenyl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 847270
• Molecular Formular: C26H31N5O5
• Molecular Mass: 493.55484
• Monoisotopic Mass: 493.23251912
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCc1ccc(cc1)C)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C26H31N5O5/c1-17-5-7-19(8-6-17)9-10-23(32)30-12-11-21-25(22(35-4)15-24(33)31(21)14-13-30)26(34)29(3)16-20-18(2)27-36-28-20/h5-8,15H,9-14,16H2,1-4H3
• InChIKey: YUQXLFRFEMNEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[3-(4-methylphenyl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[3-(4-methylphenyl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[3-(4-methylphenyl)propanoyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.32754233
• LogD (pH = 7.4): 0.3275439
• Log P: 0.3275439
• Molar Refractivity: 136.8741 cm^3
• Polarizability: 50.466816 Å^3
• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.1
• LOG S: -3.26
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 6