N-[(3-fluorophenyl)methyl]-9-methoxy-3-[2-(methylsulfanyl)benzoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 719317
• 分子式: C26H26FN3O4S
• 平均质量: 495.5657432
• 单一同位素质量: 495.16280555
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(SC)cccc1)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C(=O)c1ccccc1SC
• InChI: InChI=1S/C26H26FN3O4S/c1-34-21-15-23(31)30-13-12-29(26(33)19-8-3-4-9-22(19)35-2)11-10-20(30)24(21)25(32)28-16-17-6-5-7-18(27)14-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,28,32)
• InChIKey: MAZKQHUCQWFHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-9-methoxy-3-[2-(methylsulfanyl)benzoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-9-methoxy-3-[2-(methylsulfanyl)benzoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(3-fluorobenzyl)-9-methoxy-3-[2-(methylthio)benzoyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.211704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1349432
• LogD (pH = 7.4): 2.1349442
• Log P: 2.1349442
• 摩尔折射率: 136.8192 cm^3
• 极化性: 50.6046 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.29
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4