5-acetyl-N-(2H-1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 555568
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C(C)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CC(N(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H24N2O4/c1-11(2)22(9-15-6-7-16-17(8-15)26-10-25-16)20(24)18-12(3)19(14(5)23)21-13(18)4/h6-8,11,21H,9-10H2,1-5H3
• InChIKey: CLPXDBZHAPASAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2H-1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-isopropyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-isopropyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4555025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6628432
• LogD (pH = 7.4): 2.66284
• Log P: 2.6628432
• 摩尔折射率: 99.7067 cm^3
• 极化性: 37.5777 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5