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

• ChemBase编号: 636485
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c([nH]cc1C)CN(C(c1cc(OCCC)ccc1)C(=O)O)C
• Canonical SMILES: CCCOc1cccc(c1)C(N(Cc1[nH]cc(n1)C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-4-8-23-14-7-5-6-13(9-14)16(17(21)22)20(3)11-15-18-10-12(2)19-15/h5-7,9-10,16H,4,8,11H2,1-3H3,(H,18,19)(H,21,22)
• InChIKey: CAQCBZOSJAWLET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8617935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33808976
• LogD (pH = 7.4): -0.702173
• Log P: 0.33908725
• 摩尔折射率: 87.6523 cm^3
• 极化性: 34.1052 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.52
• LOG S: -6.59
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8