N,N-dimethyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}thiophene-2-carboxamide

• ChemBase编号: 553027
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(sc(cc1)c1cc(C(N2CCCC2)C)ccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)c1cccc(c1)C(N1CCCC1)C)C
• InChI: InChI=1S/C19H24N2OS/c1-14(21-11-4-5-12-21)15-7-6-8-16(13-15)17-9-10-18(23-17)19(22)20(2)3/h6-10,13-14H,4-5,11-12H2,1-3H3
• InChIKey: UPQKAQZLZJGEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.29989058
• LogD (pH = 7.4): 1.7849431
• Log P: 3.5918202
• 摩尔折射率: 97.2425 cm^3
• 极化性: 38.329052 Å^3
• 极化表面积: 23.55 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: 2.98
• LOG S: -4.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4