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

• ChemBase编号: 441609
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccc(c1)OC)F)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccccc1OC)OC)F
• InChI: InChI=1S/C27H30FN3O5/c1-34-20-8-9-21(28)19(14-20)17-30-11-10-22-26(24(36-3)15-25(32)31(22)13-12-30)27(33)29-16-18-6-4-5-7-23(18)35-2/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,29,33)
• InChIKey: WEJYUZWJWLJVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-5-methoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2-fluoro-5-methoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2-fluoro-5-methoxybenzyl)-9-methoxy-N-(2-methoxybenzyl)-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: 14.368354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8045797
• LogD (pH = 7.4): 1.7845082
• Log P: 1.8347888
• 摩尔折射率: 136.6576 cm^3
• 极化性: 51.275703 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.27
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5