3-[4-(dimethylcarbamoyl)phenyl]-4-ethoxybenzoic acid

• ChemBase编号: 642522
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: C(=O)(c1ccc(c2cc(C(=O)O)ccc2OCC)cc1)N(C)C
• Canonical SMILES: CCOc1ccc(cc1c1ccc(cc1)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H19NO4/c1-4-23-16-10-9-14(18(21)22)11-15(16)12-5-7-13(8-6-12)17(20)19(2)3/h5-11H,4H2,1-3H3,(H,21,22)
• InChIKey: VDKVZDIVUQXVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylcarbamoyl)phenyl]-4-ethoxybenzoic acid
• IUPAC传统名: 3-[4-(dimethylcarbamoyl)phenyl]-4-ethoxybenzoic acid
• 别名: 4'-[(dimethylamino)carbonyl]-6-ethoxybiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2973833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5481882
• LogD (pH = 7.4): -0.1897155
• Log P: 2.7751832
• 摩尔折射率: 88.534 cm^3
• 极化性: 34.469185 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.44
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5