3-[(2-fluorophenyl)methyl]-9-methoxy-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: 402863
• 分子式: C23H26FN5O4
• 平均质量: 455.4820432
• 单一同位素质量: 455.19688256
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(F)cccc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN5O4/c1-15-18(26-33-25-15)14-27(2)23(31)22-19-8-9-28(13-16-6-4-5-7-17(16)24)10-11-29(19)21(30)12-20(22)32-3/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: XJJOYKYDMSYICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-9-methoxy-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: 3-[(2-fluorophenyl)methyl]-9-methoxy-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: 3-(2-fluorobenzyl)-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): -1.1055087
• LogD (pH = 7.4): 0.085893534
• Log P: 0.17549476
• 摩尔折射率: 123.0678 cm^3
• 极化性: 45.029697 Å^3
• 极化表面积: 92.01 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: 1.59
• LOG S: -1.83
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5