4-{[(2,3-dimethoxyphenyl)methyl](ethyl)carbamoyl}benzoic acid

• ChemBase编号: 314501
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: C(=O)(N(Cc1c(c(OC)ccc1)OC)CC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C(=O)O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C19H21NO5/c1-4-20(12-15-6-5-7-16(24-2)17(15)25-3)18(21)13-8-10-14(11-9-13)19(22)23/h5-11H,4,12H2,1-3H3,(H,22,23)
• InChIKey: AZZMOSTYHOFELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,3-dimethoxyphenyl)methyl](ethyl)carbamoyl}benzoic acid
• IUPAC传统名: 4-{[(2,3-dimethoxyphenyl)methyl](ethyl)carbamoyl}benzoic acid
• 别名: 4-{[(2,3-dimethoxybenzyl)(ethyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7394364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93404883
• LogD (pH = 7.4): -0.59439564
• Log P: 2.6947596
• 摩尔折射率: 94.4736 cm^3
• 极化性: 35.659164 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7