N-benzyl-N-(3-hydroxy-2-methylpropyl)-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 663538
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(=O)(c1n(ccc1)C)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)c1cccn1C)Cc1ccccc1)C
• InChI: InChI=1S/C17H22N2O2/c1-14(13-20)11-19(12-15-7-4-3-5-8-15)17(21)16-9-6-10-18(16)2/h3-10,14,20H,11-13H2,1-2H3
• InChIKey: WMVWVWHXEHGMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
• 别名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4394245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0684538
• LogD (pH = 7.4): 2.068454
• Log P: 2.068454
• 摩尔折射率: 84.6495 cm^3
• 极化性: 32.05077 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.24
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6