N-{3-[4-(hydroxymethyl)phenyl]phenyl}cyclopropanecarboxamide

• ChemBase编号: 859096
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: C(=O)(C1CC1)Nc1cc(c2ccc(cc2)CO)ccc1
• Canonical SMILES: OCc1ccc(cc1)c1cccc(c1)NC(=O)C1CC1
• InChI: InChI=1S/C17H17NO2/c19-11-12-4-6-13(7-5-12)15-2-1-3-16(10-15)18-17(20)14-8-9-14/h1-7,10,14,19H,8-9,11H2,(H,18,20)
• InChIKey: YGDOKFPHWWOLJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(hydroxymethyl)phenyl]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{3-[4-(hydroxymethyl)phenyl]phenyl}cyclopropanecarboxamide
• 别名: N-[4'-(hydroxymethyl)-3-biphenylyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.858881
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8706279
• LogD (pH = 7.4): 2.8706279
• Log P: 2.870628
• 摩尔折射率: 80.2723 cm^3
• 极化性: 31.597195 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4