2-hydroxy-2-(4-methoxyphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide

• ChemBase编号: 536370
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n(ccn1)CCCNC(=O)C(c1ccc(cc1)OC)O)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NCCCn1ccnc1C(C)C)O
• InChI: InChI=1S/C18H25N3O3/c1-13(2)17-19-10-12-21(17)11-4-9-20-18(23)16(22)14-5-7-15(24-3)8-6-14/h5-8,10,12-13,16,22H,4,9,11H2,1-3H3,(H,20,23)
• InChIKey: QNTVZFUSBPXURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide
• IUPAC传统名: 2-hydroxy-N-[3-(2-isopropylimidazol-1-yl)propyl]-2-(4-methoxyphenyl)acetamide
• 别名: 2-hydroxy-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.466691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5168972
• LogD (pH = 7.4): 1.330197
• Log P: 1.4883714
• 摩尔折射率: 92.3339 cm^3
• 极化性: 35.735306 Å^3

Provided by Chembridge

• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.78