N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 507980
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(nnc1)CNC(=O)c1cc(OCC(=C)C)ccc1)C1CCCCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-15(2)13-26-18-10-6-7-16(11-18)20(25)21-12-19-23-22-14-24(19)17-8-4-3-5-9-17/h6-7,10-11,14,17H,1,3-5,8-9,12-13H2,2H3,(H,21,25)
• InChIKey: KRLWIOSRBDXRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.404128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6060545
• LogD (pH = 7.4): 2.606165
• Log P: 2.6061666
• 摩尔折射率: 102.9625 cm^3
• 极化性: 38.57083 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7