5-acetyl-N,2,4-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 678840
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1sccc1C
• InChI: InChI=1S/C16H20N2O2S/c1-9-6-7-21-13(9)8-18(5)16(20)14-10(2)15(12(4)19)17-11(14)3/h6-7,17H,8H2,1-5H3
• InChIKey: XJNGLASYDPXZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N,2,4-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N,2,4-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N,2,4-trimethyl-N-[(3-methyl-2-thienyl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.467396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6925294
• LogD (pH = 7.4): 2.6925263
• Log P: 2.6925297
• 摩尔折射率: 86.7035 cm^3
• 极化性: 31.84256 Å^3
• 极化表面积: 53.17 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: 1
• Log P: 2.2
• LOG S: -3.3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4