3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]propanoic acid

• ChemBase编号: 691123
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c1(C(C(=O)NCCC(=O)O)N(C)C)cc(ccc1)C
• Canonical SMILES: OC(=O)CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C14H20N2O3/c1-10-5-4-6-11(9-10)13(16(2)3)14(19)15-8-7-12(17)18/h4-6,9,13H,7-8H2,1-3H3,(H,15,19)(H,17,18)
• InChIKey: BSVNWZCDZWWIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]propanoic acid
• IUPAC传统名: 3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]propanoic acid
• 别名: N-[(dimethylamino)(3-methylphenyl)acetyl]-beta-alanine

理论计算性质

JChem

• Acid pKa: 4.105577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3875173
• LogD (pH = 7.4): -1.634197
• Log P: -1.3884119
• 摩尔折射率: 72.9747 cm^3
• 极化性: 28.233164 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.21
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6