2-(4-tert-butylphenyl)-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 754276
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c(ncc1)C)CCN(C(C(=O)O)c1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)C(C)(C)C)C(=O)O)CCn1ccnc1C
• InChI: InChI=1S/C19H27N3O2/c1-14-20-10-11-22(14)13-12-21(5)17(18(23)24)15-6-8-16(9-7-15)19(2,3)4/h6-11,17H,12-13H2,1-5H3,(H,23,24)
• InChIKey: UVODNIZCPAKEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenyl)-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (4-tert-butylphenyl)({methyl[2-(2-methylimidazol-1-yl)ethyl]amino})acetic acid
• 别名: (4-tert-butylphenyl){methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.6582816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53655165
• LogD (pH = 7.4): 0.320471
• Log P: 0.46608242
• 摩尔折射率: 95.4777 cm^3
• 极化性: 36.94567 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.88
• LOG S: -6.99
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7