4-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]butanoic acid

• ChemBase编号: 775822
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(C(C(=O)NCCCC(=O)O)N(C)C)cc(ccc1)C
• Canonical SMILES: OC(=O)CCCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C15H22N2O3/c1-11-6-4-7-12(10-11)14(17(2)3)15(20)16-9-5-8-13(18)19/h4,6-7,10,14H,5,8-9H2,1-3H3,(H,16,20)(H,18,19)
• InChIKey: VJDPMDOBFJGQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]butanoic acid
• IUPAC传统名: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]butanoic acid
• 别名: 4-{[(dimethylamino)(3-methylphenyl)acetyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 4.20417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0779569
• LogD (pH = 7.4): -1.3236561
• Log P: -1.0763454
• 摩尔折射率: 77.7297 cm^3
• 极化性: 30.071138 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.14
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7