N-methyl-5-(pyrrolidin-2-yl)-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 548636
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H21N3OS/c1-23(13-14-5-2-7-16-15(14)6-3-11-21-16)20(24)19-10-9-18(25-19)17-8-4-12-22-17/h2-3,5-7,9-11,17,22H,4,8,12-13H2,1H3
• InChIKey: QACHKRRSDJGBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(pyrrolidin-2-yl)-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(pyrrolidin-2-yl)-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• 别名: N-methyl-5-pyrrolidin-2-yl-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.041185364
• LogD (pH = 7.4): 1.2014782
• Log P: 3.2226002
• 摩尔折射率: 100.5969 cm^3
• 极化性: 39.888878 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.96
• LOG S: -3.44
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4