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

• ChemBase编号: 419961
• 分子式: C24H23FN2O5S
• 平均质量: 470.5132232
• 单一同位素质量: 470.13117107
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(F)ccc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H23FN2O5S/c1-31-24(30)22-19-7-9-26(23(29)16-4-2-5-17(25)14-16)10-11-27(19)21(28)15-20(22)32-12-8-18-6-3-13-33-18/h2-6,13-15H,7-12H2,1H3
• InChIKey: USAXWPLAOKRCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-fluorobenzoyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-fluorobenzoyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-fluorobenzoyl)-7-oxo-9-[2-(2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6707635
• LogD (pH = 7.4): 2.6707635
• Log P: 2.6707635
• 摩尔折射率: 123.8658 cm^3
• 极化性: 45.77127 Å^3
• 极化表面积: 76.15 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: 2.96
• LOG S: -5.6
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6