N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]quinoline-3-carboxamide

• ChemBase编号: 673124
• 分子式: C19H18N2OS
• 平均质量: 322.42402
• 单一同位素质量: 322.11398421
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)c1cc2c(nc1)cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H18N2OS/c1-13-8-9-23-18(13)12-21(16-6-7-16)19(22)15-10-14-4-2-3-5-17(14)20-11-15/h2-5,8-11,16H,6-7,12H2,1H3
• InChIKey: KMVPEQSXPVNINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]quinoline-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]quinoline-3-carboxamide
• 别名: N-cyclopropyl-N-[(3-methyl-2-thienyl)methyl]quinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.043895
• LogD (pH = 7.4): 4.0452166
• Log P: 4.0452332
• 摩尔折射率: 92.606 cm^3
• 极化性: 36.423824 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.34
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4