5-acetyl-N-[2-(2,4-dimethylphenoxy)ethyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 537213
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H26N2O3/c1-12-7-8-17(13(2)11-12)25-10-9-22(6)20(24)18-14(3)19(16(5)23)21-15(18)4/h7-8,11,21H,9-10H2,1-6H3
• InChIKey: NPCJIGUBECRCMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.474337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.212646
• LogD (pH = 7.4): 3.212643
• Log P: 3.212646
• 摩尔折射率: 100.7944 cm^3
• 极化性: 37.466263 Å^3
• 极化表面积: 62.4 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: 1
• Log P: 3.54
• LOG S: -4.72
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6