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

• ChemBase编号: 344310
• 分子式: C25H27FN2O5S
• 平均质量: 486.5556832
• 单一同位素质量: 486.16247119
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)OC)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C25H27FN2O5S/c1-31-21-13-18(3-4-19(21)26)15-27-8-5-20-24(25(30)32-2)22(14-23(29)28(20)10-9-27)33-11-6-17-7-12-34-16-17/h3-4,7,12-14,16H,5-6,8-11,15H2,1-2H3
• InChIKey: VRNKTAXTBUKRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-fluoro-3-methoxybenzyl)-7-oxo-9-[2-(3-thienyl)ethoxy]-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): 1.594791
• LogD (pH = 7.4): 2.900752
• Log P: 3.0240571
• 摩尔折射率: 130.1054 cm^3
• 极化性: 48.770374 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7