methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 429928
• 分子式: C28H26FN3O4
• 平均质量: 487.5221432
• 单一同位素质量: 487.19073455
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3ncccc3ccc1)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C28H26FN3O4/c1-35-28(34)26-23-11-13-31(17-21-5-2-4-20-6-3-12-30-27(20)21)14-15-32(23)25(33)16-24(26)36-18-19-7-9-22(29)10-8-19/h2-10,12,16H,11,13-15,17-18H2,1H3
• InChIKey: MZYALBBVIOQBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(quinolin-8-ylmethyl)-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-(quinolin-8-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-7-oxo-3-(8-quinolinylmethyl)-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): 0.82608646
• LogD (pH = 7.4): 2.587689
• Log P: 3.27028
• 摩尔折射率: 135.7027 cm^3
• 极化性: 52.370323 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.66
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6