N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 446817
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: C(=O)(c1n(ccc1)C)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccn1C)Cc1ccco1)CO
• InChI: InChI=1S/C15H20N2O3/c1-3-12(11-18)17(10-13-6-5-9-20-13)15(19)14-7-4-8-16(14)2/h4-9,12,18H,3,10-11H2,1-2H3
• InChIKey: PUZDMFUYXDEVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1-methylpyrrole-2-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5285146
• LogD (pH = 7.4): 1.5285147
• Log P: 1.5285147
• 摩尔折射率: 76.7014 cm^3
• 极化性: 28.936852 Å^3
• 极化表面积: 58.61 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: 1.6
• LOG S: -2.59
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 6