N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 472426
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: C(=O)(N(Cc1sc(cc1)C)C1CCCC1)c1[nH]ccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccc[nH]1)C1CCCC1
• InChI: InChI=1S/C16H20N2OS/c1-12-8-9-14(20-12)11-18(13-5-2-3-6-13)16(19)15-7-4-10-17-15/h4,7-10,13,17H,2-3,5-6,11H2,1H3
• InChIKey: GMJJXXHRCBCGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrrole-2-carboxamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.745783
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9090407
• LogD (pH = 7.4): 3.9090405
• Log P: 3.9090407
• 摩尔折射率: 82.5381 cm^3
• 极化性: 31.198801 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.23
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4