N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)quinoline-8-carboxamide

• ChemBase编号: 767891
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: C(=O)(c1c2ncccc2ccc1)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccc2c1nccc2)Cc1cscc1)CO
• InChI: InChI=1S/C19H20N2O2S/c1-2-16(12-22)21(11-14-8-10-24-13-14)19(23)17-7-3-5-15-6-4-9-20-18(15)17/h3-10,13,16,22H,2,11-12H2,1H3
• InChIKey: DFQBEBUVYUGFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)quinoline-8-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)quinoline-8-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(3-thienylmethyl)quinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1815531
• LogD (pH = 7.4): 3.1827877
• Log P: 3.1828034
• 摩尔折射率: 95.8046 cm^3
• 极化性: 37.84618 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.25
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6