4-[3-(hydroxymethyl)-4-propoxyphenyl]-N,N-dimethylbenzamide

• ChemBase编号: 754767
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(c1ccc(c2cc(c(cc2)OCCC)CO)cc1)N(C)C
• Canonical SMILES: CCCOc1ccc(cc1CO)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C19H23NO3/c1-4-11-23-18-10-9-16(12-17(18)13-21)14-5-7-15(8-6-14)19(22)20(2)3/h5-10,12,21H,4,11,13H2,1-3H3
• InChIKey: WLNTUVQHYWTFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-4-propoxyphenyl]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[3-(hydroxymethyl)-4-propoxyphenyl]-N,N-dimethylbenzamide
• 别名: 3'-(hydroxymethyl)-N,N-dimethyl-4'-propoxybiphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8727727
• LogD (pH = 7.4): 2.872773
• Log P: 2.872773
• 摩尔折射率: 92.6177 cm^3
• 极化性: 36.457355 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6