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

• ChemBase编号: 328300
• 分子式: C28H31FN2O5
• 平均质量: 494.5545432
• 单一同位素质量: 494.22170032
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(c(cc1)OC)C)C)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C28H31FN2O5/c1-18-19(2)24(34-3)10-7-21(18)16-30-12-11-23-27(28(33)35-4)25(15-26(32)31(23)14-13-30)36-17-20-5-8-22(29)9-6-20/h5-10,15H,11-14,16-17H2,1-4H3
• InChIKey: OPGUHLMHSMSBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-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-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-3-(4-methoxy-2,3-dimethylbenzyl)-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): 1.6620694
• LogD (pH = 7.4): 3.402358
• Log P: 3.9817967
• 摩尔折射率: 138.327 cm^3
• 极化性: 51.82921 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.84
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6