N-cyclohexyl-3-[2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 608701
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c2cc(c(c(c2)C)O)C)n(ccn1)CCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCn1ccnc1c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C20H27N3O2/c1-14-12-16(13-15(2)19(14)25)20-21-9-11-23(20)10-8-18(24)22-17-6-4-3-5-7-17/h9,11-13,17,25H,3-8,10H2,1-2H3,(H,22,24)
• InChIKey: QRCDNYYUXBLWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[2-(4-hydroxy-3,5-dimethylphenyl)imidazol-1-yl]propanamide
• 别名: N-cyclohexyl-3-[2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.360324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1272333
• LogD (pH = 7.4): 3.732256
• Log P: 3.7574997
• 摩尔折射率: 109.5915 cm^3
• 极化性: 38.591705 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5