4-(4-ethoxy-3-methylphenyl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]butanamide

• ChemBase编号: 466034
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(ccn1)C)C(CNC(=O)CCCc1cc(c(cc1)OCC)C)O
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCC(c1nccn1C)O
• InChI: InChI=1S/C19H27N3O3/c1-4-25-17-9-8-15(12-14(17)2)6-5-7-18(24)21-13-16(23)19-20-10-11-22(19)3/h8-12,16,23H,4-7,13H2,1-3H3,(H,21,24)
• InChIKey: IRXVXLHDBXLTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.190485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7026174
• LogD (pH = 7.4): 2.046503
• Log P: 2.054123
• 摩尔折射率: 97.3682 cm^3
• 极化性: 37.49916 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9