2-(2-methoxy-5-methylphenyl)-2-{[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino}acetic acid

• ChemBase编号: 342072
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(N(Cc2n(ccn2)C)CCC)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: CCCN(C(c1cc(C)ccc1OC)C(=O)O)Cc1nccn1C
• InChI: InChI=1S/C18H25N3O3/c1-5-9-21(12-16-19-8-10-20(16)3)17(18(22)23)14-11-13(2)6-7-15(14)24-4/h6-8,10-11,17H,5,9,12H2,1-4H3,(H,22,23)
• InChIKey: FINBCPQFGNMKBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9300642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2715784
• LogD (pH = 7.4): 0.20422317
• Log P: 1.2685019
• 摩尔折射率: 92.9987 cm^3
• 极化性: 35.862846 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.65
• LOG S: -5.95
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8