N-[4-(3-chloropyridin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]thiophene-2-carboxamide

• ChemBase编号: 633710
• 分子式: C19H14ClN3O2S
• 平均质量: 383.85136
• 单一同位素质量: 383.04952538
• SMILES: C1(c2c(NC(=O)C1)cc(NC(=O)c1sccc1)cc2)c1c(Cl)cncc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccncc1Cl)NC(=O)c1cccs1
• InChI: InChI=1S/C19H14ClN3O2S/c20-15-10-21-6-5-12(15)14-9-18(24)23-16-8-11(3-4-13(14)16)22-19(25)17-2-1-7-26-17/h1-8,10,14H,9H2,(H,22,25)(H,23,24)
• InChIKey: FMAUUBCEWHAZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-chloropyridin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[4-(3-chloropyridin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]thiophene-2-carboxamide
• 别名: N-[4-(3-chloropyridin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3264315
• LogD (pH = 7.4): 3.3285444
• Log P: 3.3285804
• 摩尔折射率: 103.9008 cm^3
• 极化性: 38.2146 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.13
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3