3-[(3-fluoro-4-methoxyphenyl)methyl]-9-methoxy-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: 430833
• 分子式: C23H26FN5O5
• 平均质量: 471.4814432
• 单一同位素质量: 471.19179718
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)F)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H26FN5O5/c1-14-17(27-34-26-14)12-25-23(31)22-18-6-7-28(8-9-29(18)21(30)11-20(22)33-3)13-15-4-5-19(32-2)16(24)10-15/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,25,31)
• InChIKey: LIOAMBQWSNTALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluoro-4-methoxyphenyl)methyl]-9-methoxy-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-[(3-fluoro-4-methoxyphenyl)methyl]-9-methoxy-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-(3-fluoro-4-methoxybenzyl)-9-methoxy-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

• Acid pKa: 12.945018
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3832381
• LogD (pH = 7.4): -0.27684772
• Log P: -0.20585257
• 摩尔折射率: 124.6343 cm^3
• 极化性: 45.751488 Å^3
• 极化表面积: 110.03 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: 1
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 5