2-(3-chloro-4-methoxyphenyl)-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 317161
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: n1(c(ncc1)C)CCN(C(c1cc(c(cc1)OC)Cl)C(=O)O)C
• Canonical SMILES: COc1ccc(cc1Cl)C(N(CCn1ccnc1C)C)C(=O)O
• InChI: InChI=1S/C16H20ClN3O3/c1-11-18-6-7-20(11)9-8-19(2)15(16(21)22)12-4-5-14(23-3)13(17)10-12/h4-7,10,15H,8-9H2,1-3H3,(H,21,22)
• InChIKey: TUFKQPYQZXDLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-methoxyphenyl)-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (3-chloro-4-methoxyphenyl)({methyl[2-(2-methylimidazol-1-yl)ethyl]amino})acetic acid
• 别名: (3-chloro-4-methoxyphenyl){methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.1482732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6100398
• LogD (pH = 7.4): -0.6711214
• Log P: -0.5406046
• 摩尔折射率: 88.0798 cm^3
• 极化性: 34.109505 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -6.0
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7