N-(2-hydroxyethyl)-1-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 506526
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)CC(C(=O)N(Cc2sccc2)CCO)c2c1cccc2)C
• Canonical SMILES: OCCN(C(=O)C1CC(=O)N(c2c1cccc2)C)Cc1cccs1
• InChI: InChI=1S/C18H20N2O3S/c1-19-16-7-3-2-6-14(16)15(11-17(19)22)18(23)20(8-9-21)12-13-5-4-10-24-13/h2-7,10,15,21H,8-9,11-12H2,1H3
• InChIKey: AVVPHDYEDKQTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-methyl-2-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroquinoline-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-2-oxo-N-(2-thienylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.570801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1910914
• LogD (pH = 7.4): 1.1910914
• Log P: 1.1910914
• 摩尔折射率: 92.9521 cm^3
• 极化性: 35.620716 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5