2-(2,5-dimethylphenyl)-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 481811
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(C(=O)O)N(CCn2c(ncc2)C)C)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(N(CCn1ccnc1C)C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O2/c1-12-5-6-13(2)15(11-12)16(17(21)22)19(4)9-10-20-8-7-18-14(20)3/h5-8,11,16H,9-10H2,1-4H3,(H,21,22)
• InChIKey: BVVBRGHUFKECDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2,5-dimethylphenyl)({methyl[2-(2-methylimidazol-1-yl)ethyl]amino})acetic acid
• 别名: (2,5-dimethylphenyl){methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.6290131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0594102
• LogD (pH = 7.4): -0.21706839
• Log P: -0.06937788
• 摩尔折射率: 86.8942 cm^3
• 极化性: 33.18791 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.11
• LOG S: -6.12
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6