methyl 9-(benzyloxy)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 338379
• 分子式: C26H27FN2O5
• 平均质量: 466.5013832
• 单一同位素质量: 466.19040019
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)F)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C26H27FN2O5/c1-32-22-9-8-19(14-20(22)27)16-28-11-10-21-25(26(31)33-2)23(15-24(30)29(21)13-12-28)34-17-18-6-4-3-5-7-18/h3-9,14-15H,10-13,16-17H2,1-2H3
• InChIKey: GGICKFRCARWYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(benzyloxy)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(benzyloxy)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(benzyloxy)-3-(3-fluoro-4-methoxybenzyl)-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): 1.5611293
• LogD (pH = 7.4): 2.8405418
• Log P: 2.9549541
• 摩尔折射率: 128.2446 cm^3
• 极化性: 48.30677 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: 4.01
• LOG S: -3.69
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6