3-methoxy-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 392225
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: COc1cc(sc1C(=O)NCCC1CCCN1C)C
• InChI: InChI=1S/C14H22N2O2S/c1-10-9-12(18-3)13(19-10)14(17)15-7-6-11-5-4-8-16(11)2/h9,11H,4-8H2,1-3H3,(H,15,17)
• InChIKey: YANUXIMVDDVVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1585245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3173231
• LogD (pH = 7.4): 0.13840501
• Log P: 1.9928019
• 摩尔折射率: 78.5382 cm^3
• 极化性: 29.808804 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.77
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5