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

• ChemBase编号: 391776
• 分子式: C26H27FN2O5
• 平均质量: 466.5013832
• 单一同位素质量: 466.19040019
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(O)ccc1)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C26H27FN2O5/c1-33-26(32)25-22-9-11-28(17-18-5-4-7-20(30)15-18)12-13-29(22)24(31)16-23(25)34-14-10-19-6-2-3-8-21(19)27/h2-8,15-16,30H,9-14,17H2,1H3
• InChIKey: SYXKARBCJYXPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(3-hydroxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(3-hydroxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(3-hydroxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 9.419992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3841094
• LogD (pH = 7.4): 2.8758469
• Log P: 3.097721
• 摩尔折射率: 128.5173 cm^3
• 极化性: 48.1666 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 3.81
• LOG S: -4.76
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 7