3-methoxy-N,5-dimethyl-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 354106
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C18H18N2O2S/c1-12-10-16(22-3)17(23-12)18(21)20(2)11-13-6-4-8-15-14(13)7-5-9-19-15/h4-10H,11H2,1-3H3
• InChIKey: VNMHAYJGUDLYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N,5-dimethyl-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-N,5-dimethyl-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methoxy-N,5-dimethyl-N-(5-quinolinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5363533
• LogD (pH = 7.4): 3.554204
• Log P: 3.554437
• 摩尔折射率: 91.8731 cm^3
• 极化性: 35.986614 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.13
• LOG S: -4.25
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4