methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 395189
• 分子式: C28H29FN2O5
• 平均质量: 492.5386632
• 单一同位素质量: 492.20605026
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OCC=C)cccc1)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCc1ccc(cc1)F
• InChI: InChI=1S/C28H29FN2O5/c1-3-16-35-24-7-5-4-6-21(24)18-30-13-12-23-27(28(33)34-2)25(17-26(32)31(23)15-14-30)36-19-20-8-10-22(29)11-9-20/h3-11,17H,1,12-16,18-19H2,2H3
• InChIKey: BEYXUPHUCMHHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-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-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[2-(allyloxy)benzyl]-9-[(4-fluorobenzyl)oxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8745471
• LogD (pH = 7.4): 3.4262202
• Log P: 3.686204
• 摩尔折射率: 137.4073 cm^3
• 极化性: 51.73475 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.7
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 9