N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 551951
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC(c1sccc1)O
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCC(c1cccs1)O)c(c(n2)C)C
• InChI: InChI=1S/C19H20N2O2S/c1-11-6-7-15-14(9-11)18(12(2)13(3)21-15)19(23)20-10-16(22)17-5-4-8-24-17/h4-9,16,22H,10H2,1-3H3,(H,20,23)
• InChIKey: QYIMRTFYPCQZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[2-hydroxy-2-(2-thienyl)ethyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.672316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3572984
• LogD (pH = 7.4): 3.370281
• Log P: 3.3704493
• 摩尔折射率: 96.0933 cm^3
• 极化性: 37.61236 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.41
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4