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

• ChemBase编号: 325937
• 分子式: C26H26F2N2O5
• 平均质量: 484.4918464
• 单一同位素质量: 484.18097838
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)OC)F)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C26H26F2N2O5/c1-33-20-8-5-18(21(28)13-20)15-29-10-9-22-25(26(32)34-2)23(14-24(31)30(22)12-11-29)35-16-17-3-6-19(27)7-4-17/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: OOCGJXPBMNAXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-fluoro-4-methoxyphenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-fluoro-4-methoxyphenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-3-(2-fluoro-4-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.866165
• LogD (pH = 7.4): 3.0174062
• Log P: 3.097656
• 摩尔折射率: 128.461 cm^3
• 极化性: 48.022396 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 4.36
• LOG S: -4.08
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6