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

• ChemBase编号: 791743
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1(c(ncc1)C)CCN(C(C(=O)O)c1ccc(cc1)CO)C
• Canonical SMILES: OCc1ccc(cc1)C(C(=O)O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C16H21N3O3/c1-12-17-7-8-19(12)10-9-18(2)15(16(21)22)14-5-3-13(11-20)4-6-14/h3-8,15,20H,9-11H2,1-2H3,(H,21,22)
• InChIKey: HUAONPOWGKQNSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.353142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8452373
• LogD (pH = 7.4): -1.9713905
• Log P: -1.8283112
• 摩尔折射率: 83.6277 cm^3
• 极化性: 32.12737 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 1.01
• LOG S: -4.34
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7