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

• ChemBase编号: 790838
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(n(ccn1)CCCNC(=O)C(c1cc(Cl)ccc1)O)C(C)C
• Canonical SMILES: O=C(C(c1cccc(c1)Cl)O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-12(2)16-19-8-10-21(16)9-4-7-20-17(23)15(22)13-5-3-6-14(18)11-13/h3,5-6,8,10-12,15,22H,4,7,9H2,1-2H3,(H,20,23)
• InChIKey: HRMVUCZSNURXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2786132
• LogD (pH = 7.4): 2.0919123
• Log P: 2.2500873
• 摩尔折射率: 90.6755 cm^3
• 极化性: 35.092026 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7