5-ethyl-N-methyl-N-(quinolin-5-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 421615
• 分子式: C18H18N2OS
• 平均质量: 310.41332
• 单一同位素质量: 310.11398421
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H18N2OS/c1-3-15-10-14(12-22-15)18(21)20(2)11-13-6-4-8-17-16(13)7-5-9-19-17/h4-10,12H,3,11H2,1-2H3
• InChIKey: INDLIJIAMJACGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-(quinolin-5-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-methyl-N-(quinolin-5-ylmethyl)thiophene-3-carboxamide
• 别名: 5-ethyl-N-methyl-N-(5-quinolinylmethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.006154
• LogD (pH = 7.4): 4.0240045
• Log P: 4.0242376
• 摩尔折射率: 90.1498 cm^3
• 极化性: 35.323364 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: 3.19
• LOG S: -4.19
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4