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

• ChemBase编号: 345812
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(C(=O)N(Cc2occc2)C(CO)CC)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CCC(N(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1ccco1)CO
• InChI: InChI=1S/C18H24N2O4/c1-5-14(10-21)20(9-15-7-6-8-24-15)18(23)16-11(2)17(13(4)22)19-12(16)3/h6-8,14,19,21H,5,9-10H2,1-4H3
• InChIKey: LLVVTDZQBBETPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5754688
• LogD (pH = 7.4): 1.5754654
• Log P: 1.5754689
• 摩尔折射率: 92.3984 cm^3
• 极化性: 34.45954 Å^3
• 极化表面积: 86.54 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.35
• 极化表面积: 86.54 Å^2
• 可自由旋转的化学键: 7