N,N-diethyl-4-[3-(hydroxymethyl)-4-methoxyphenyl]benzamide

• ChemBase编号: 773000
• 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)OC)CO)cc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1ccc(c(c1)CO)OC)CC
• InChI: InChI=1S/C19H23NO3/c1-4-20(5-2)19(22)15-8-6-14(7-9-15)16-10-11-18(23-3)17(12-16)13-21/h6-12,21H,4-5,13H2,1-3H3
• InChIKey: IUUGDDPOVAWNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[3-(hydroxymethyl)-4-methoxyphenyl]benzamide
• IUPAC传统名: N,N-diethyl-4-[3-(hydroxymethyl)-4-methoxyphenyl]benzamide
• 别名: N,N-diethyl-3'-(hydroxymethyl)-4'-methoxybiphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.645268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7070584
• LogD (pH = 7.4): 2.7070584
• Log P: 2.7070584
• 摩尔折射率: 92.8423 cm^3
• 极化性: 36.45746 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