9-methoxy-3-[(3-methoxyphenyl)methyl]-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编号: 400097
• 分子式: C24H29N5O5
• 平均质量: 467.51756
• 单一同位素质量: 467.21686905
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(OC)ccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N5O5/c1-16-19(26-34-25-16)15-27(2)24(31)23-20-8-9-28(14-17-6-5-7-18(12-17)32-3)10-11-29(20)22(30)13-21(23)33-4/h5-7,12-13H,8-11,14-15H2,1-4H3
• InChIKey: AODWIPDVGKAULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(3-methoxyphenyl)methyl]-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传统名: 9-methoxy-3-[(3-methoxyphenyl)methyl]-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
• 别名: 9-methoxy-3-(3-methoxybenzyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8644989
• LogD (pH = 7.4): -0.35282168
• Log P: -0.124878444
• 摩尔折射率: 129.3146 cm^3
• 极化性: 47.84612 Å^3
• 极化表面积: 101.24 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: 8
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.28
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5