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

• ChemBase编号: 443758
• 分子式: C23H27FN2O4
• 平均质量: 414.4698832
• 单一同位素质量: 414.19548557
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C(=C/C)/C)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)C/C(=C/C)/C
• InChI: InChI=1S/C23H27FN2O4/c1-4-16(2)14-25-10-9-19-22(23(28)29-3)20(13-21(27)26(19)12-11-25)30-15-17-5-7-18(24)8-6-17/h4-8,13H,9-12,14-15H2,1-3H3/b16-4+
• InChIKey: NRQHNGQVRCPWFD-AYSLTRBKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(4-fluorophenyl)methoxy]-3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-3-[(2E)-2-methyl-2-buten-1-yl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9643945
• LogD (pH = 7.4): 2.501637
• Log P: 2.7493982
• 摩尔折射率: 116.287 cm^3
• 极化性: 43.315693 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.67
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6