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

• ChemBase编号: 460778
• 分子式: C23H23FN2O4S
• 平均质量: 442.5031232
• 单一同位素质量: 442.13625645
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sccc1)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C23H23FN2O4S/c1-29-23(28)22-19-8-9-25(14-18-3-2-12-31-18)10-11-26(19)21(27)13-20(22)30-15-16-4-6-17(24)7-5-16/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: BLHVRIGBVOXTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(thiophen-2-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-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-7-oxo-3-(2-thienylmethyl)-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): 0.82492036
• LogD (pH = 7.4): 2.5358458
• Log P: 3.0255067
• 摩尔折射率: 118.6713 cm^3
• 极化性: 44.47322 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.95
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6