N-butyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 774731
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)C(=O)c1cccn1C)Cc1ccsc1
• InChI: InChI=1S/C16H20N2O2S/c1-3-4-9-18(11-13-7-10-21-12-13)16(20)15(19)14-6-5-8-17(14)2/h5-8,10,12H,3-4,9,11H2,1-2H3
• InChIKey: CCIHKRYBUIQTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(1-methylpyrrol-2-yl)-2-oxo-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-butyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1832724
• LogD (pH = 7.4): 3.1832724
• Log P: 3.1832724
• 摩尔折射率: 84.9963 cm^3
• 极化性: 32.20032 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.48
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7