N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 823716
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)C(n1cccc1)C
• Canonical SMILES: CC(C(=O)N(CC(=O)c1ccc(cc1)O)C)n1cccc1
• InChI: InChI=1S/C16H18N2O3/c1-12(18-9-3-4-10-18)16(21)17(2)11-15(20)13-5-7-14(19)8-6-13/h3-10,12,19H,11H2,1-2H3
• InChIKey: IEUSJNGJTPHKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(pyrrol-1-yl)propanamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(1H-pyrrol-1-yl)propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.729246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.890083
• LogD (pH = 7.4): 1.7270881
• Log P: 1.8926201
• 摩尔折射率: 79.7902 cm^3
• 极化性: 30.545698 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.4
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5