1-cyclopropyl-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 644001
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(n(C2CC2)ccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cccn1C1CC1)C
• InChI: InChI=1S/C18H22N2O2/c1-19(13-11-17(21)14-6-3-2-4-7-14)18(22)16-8-5-12-20(16)15-9-10-15/h2-8,12,15,17,21H,9-11,13H2,1H3
• InChIKey: NRYHELLCXRLYTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.114462
• LogD (pH = 7.4): 2.114462
• Log P: 2.114462
• 摩尔折射率: 87.1145 cm^3
• 极化性: 33.16085 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: 0.65
• LOG S: -1.93
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6