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

• ChemBase编号: 771472
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1(CC1)c1ccccc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H29N5O5/c1-17-19(28-36-27-17)16-29(2)24(33)23-20-9-12-30(13-14-31(20)22(32)15-21(23)35-3)25(34)26(10-11-26)18-7-5-4-6-8-18/h4-8,15H,9-14,16H2,1-3H3
• InChIKey: TVABJJXCVMLTQO-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]-7-oxo-3-(1-phenylcyclopropanecarbonyl)-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]-7-oxo-3-(1-phenylcyclopropanecarbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(1-phenylcyclopropyl)carbonyl]-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): 0.004827018
• LogD (pH = 7.4): 0.004828524
• Log P: 0.004828543
• 摩尔折射率: 134.5052 cm^3
• 极化性: 49.82258 Å^3
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.63
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 5