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

• ChemBase编号: 429351
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(CC(C)C)cc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C27H35N5O4/c1-18(2)14-20-6-8-21(9-7-20)16-31-11-10-23-26(24(35-5)15-25(33)32(23)13-12-31)27(34)30(4)17-22-19(3)28-36-29-22/h6-9,15,18H,10-14,16-17H2,1-5H3
• InChIKey: JOCGAJNUDXXPOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3121448
• LogD (pH = 7.4): 1.3426788
• Log P: 1.7223706
• 摩尔折射率: 141.6432 cm^3
• 极化性: 52.57688 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.03
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6