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

• ChemBase ID: 846573
• Molecular Formular: C25H35N5O5
• Molecular Mass: 485.5759
• Monoisotopic Mass: 485.26381925
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCC1CCCCC1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C25H35N5O5/c1-17-19(27-35-26-17)16-28(2)25(33)24-20-11-12-29(13-14-30(20)23(32)15-21(24)34-3)22(31)10-9-18-7-5-4-6-8-18/h15,18H,4-14,16H2,1-3H3
• InChIKey: FOQVQSYEASDOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclohexylpropanoyl)-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(3-cyclohexylpropanoyl)-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(3-cyclohexylpropanoyl)-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): 0.2818845
• LogD (pH = 7.4): 0.2818864
• Log P: 0.2818864
• Molar Refractivity: 132.8883 cm^3
• Polarizability: 49.453346 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: 1.69
• LOG S: -2.99
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 6