2-({[1-(dimethylcarbamoyl)ethyl](methyl)amino}methyl)benzoic acid

• ChemBase编号: 719440
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(C(N(Cc1c(C(=O)O)cccc1)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H20N2O3/c1-10(13(17)15(2)3)16(4)9-11-7-5-6-8-12(11)14(18)19/h5-8,10H,9H2,1-4H3,(H,18,19)
• InChIKey: BXUUNFQTLQQOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(dimethylcarbamoyl)ethyl](methyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-({[1-(dimethylcarbamoyl)ethyl](methyl)amino}methyl)benzoic acid
• 别名: 2-{[[2-(dimethylamino)-1-methyl-2-oxoethyl](methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2845328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.447598
• LogD (pH = 7.4): -1.5874652
• Log P: -1.4507619
• 摩尔折射率: 74.051 cm^3
• 极化性: 28.281311 Å^3
• 极化表面积: 60.85 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: 1.35
• LOG S: -2.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5