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

• ChemBase ID: 764045
• Molecular Formular: C25H29N5O5
• Molecular Mass: 479.52826
• Monoisotopic Mass: 479.21686905
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1c(C)cccc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C25H29N5O5/c1-16-7-5-6-8-18(16)13-22(31)29-10-9-20-24(21(34-4)14-23(32)30(20)12-11-29)25(33)28(3)15-19-17(2)26-35-27-19/h5-8,14H,9-13,15H2,1-4H3
• InChIKey: XHKNTXHJKBSOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[2-(2-methylphenyl)acetyl]-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-[2-(2-methylphenyl)acetyl]-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-[(2-methylphenyl)acetyl]-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): -0.11702626
• LogD (pH = 7.4): -0.117024764
• Log P: -0.11702474
• Molar Refractivity: 132.2731 cm^3
• Polarizability: 48.633106 Å^3
• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.37
• LOG S: -2.72
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 5