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

• ChemBase编号: 618348
• 分子式: C26H32N6O4
• 平均质量: 492.57008
• 单一同位素质量: 492.24850353
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N2CCCC2)cc1)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C26H32N6O4/c1-18-21(29-36-28-18)16-27-26(34)25-22-9-12-30(13-14-32(22)24(33)15-23(25)35-2)17-19-5-7-20(8-6-19)31-10-3-4-11-31/h5-8,15H,3-4,9-14,16-17H2,1-2H3,(H,27,34)
• InChIKey: FWOWKCRZLUEWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[4-(1-pyrrolidinyl)benzyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.40311
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7687058
• LogD (pH = 7.4): -0.07738974
• Log P: 0.32295808
• 摩尔折射率: 139.9243 cm^3
• 极化性: 51.24552 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.52
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6