2-{4-[2-(hydroxymethyl)phenyl]phenyl}-N,N-dimethylacetamide

• ChemBase编号: 835456
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: C(=O)(N(C)C)Cc1ccc(c2c(CO)cccc2)cc1
• Canonical SMILES: OCc1ccccc1c1ccc(cc1)CC(=O)N(C)C
• InChI: InChI=1S/C17H19NO2/c1-18(2)17(20)11-13-7-9-14(10-8-13)16-6-4-3-5-15(16)12-19/h3-10,19H,11-12H2,1-2H3
• InChIKey: WGLJXBLABVILLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(hydroxymethyl)phenyl]phenyl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[2-(hydroxymethyl)phenyl]phenyl}-N,N-dimethylacetamide
• 别名: 2-[2'-(hydroxymethyl)biphenyl-4-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 15.145739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1312792
• LogD (pH = 7.4): 2.1312792
• Log P: 2.1312792
• 摩尔折射率: 80.9333 cm^3
• 极化性: 32.348377 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 1.54
• LOG S: -2.48
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4