2-[2-(dimethylamino)-2-(2-methylphenyl)acetamido]acetic acid

• ChemBase编号: 746010
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C13H18N2O3/c1-9-6-4-5-7-10(9)12(15(2)3)13(18)14-8-11(16)17/h4-7,12H,8H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: FYXVGNROOVYBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-2-(2-methylphenyl)acetamido]acetic acid
• IUPAC传统名: [2-(dimethylamino)-2-(2-methylphenyl)acetamido]acetic acid
• 别名: N-[(dimethylamino)(2-methylphenyl)acetyl]glycine

理论计算性质

JChem

• Acid pKa: 3.896497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6647372
• LogD (pH = 7.4): -1.8945956
• Log P: -1.6683236
• 摩尔折射率: 68.2753 cm^3
• 极化性: 26.396563 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.4
• LOG S: -2.22
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5