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

• ChemBase编号: 446231
• 分子式: C26H27FN2O4
• 平均质量: 450.5019832
• 单一同位素质量: 450.19548557
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCc1ccccc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C26H27FN2O4/c1-32-26(31)25-22-12-14-28(13-11-19-5-3-2-4-6-19)15-16-29(22)24(30)17-23(25)33-18-20-7-9-21(27)10-8-20/h2-10,17H,11-16,18H2,1H3
• InChIKey: YKDWGFDYMTVASV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 47.538193 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8414758
• LogD (pH = 7.4): 2.6134782
• Log P: 3.4012866
• 摩尔折射率: 126.5364 cm^3

Provided by Chembridge

• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.33