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

• ChemBase编号: 383114
• 分子式: C28H29FN2O4
• 平均质量: 476.5392632
• 单一同位素质量: 476.21113564
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1ccccc1)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H29FN2O4/c1-34-28(33)27-24-13-16-30(15-7-10-21-8-3-2-4-9-21)17-18-31(24)26(32)20-25(27)35-19-14-22-11-5-6-12-23(22)29/h2-12,20H,13-19H2,1H3/b10-7+
• InChIKey: VLEYVJMOSUXIHY-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-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]-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(2E)-3-phenyl-2-propen-1-yl]-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): 2.4479015
• LogD (pH = 7.4): 3.8489351
• Log P: 4.0112023
• 摩尔折射率: 136.855 cm^3
• 极化性: 51.050053 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.2
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8