N-[(3-methylphenyl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 557307
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: s1c(C(=O)NCc2cc(ccc2)C)ccc1C1NCCC1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C17H20N2OS/c1-12-4-2-5-13(10-12)11-19-17(20)16-8-7-15(21-16)14-6-3-9-18-14/h2,4-5,7-8,10,14,18H,3,6,9,11H2,1H3,(H,19,20)
• InChIKey: KOISRBNNELQYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(3-methylbenzyl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.926851
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.19061439
• LogD (pH = 7.4): 1.329596
• Log P: 3.3546908
• 摩尔折射率: 86.8201 cm^3
• 极化性: 33.186424 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 2.96
• LOG S: -3.92
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4