5-acetyl-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 512007
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C16H20N2O3S/c1-9-14(10(2)18-15(9)11(3)19)16(20)17-8-12(21-4)13-6-5-7-22-13/h5-7,12,18H,8H2,1-4H3,(H,17,20)
• InChIKey: QGXDUJXWVXSJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[2-methoxy-2-(2-thienyl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.513638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9682232
• LogD (pH = 7.4): 1.9681944
• Log P: 1.9682237
• 摩尔折射率: 87.4793 cm^3
• 极化性: 32.643887 Å^3
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.66
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6