2-phenoxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

• ChemBase编号: 448267
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1c(Oc2ccccc2)cccc1)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1ccccc1Oc1ccccc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C21H22N4O2/c26-21(24-16-10-12-17(13-11-16)25-14-22-23-15-25)19-8-4-5-9-20(19)27-18-6-2-1-3-7-18/h1-9,14-17H,10-13H2,(H,24,26)/t16-,17-
• InChIKey: KPJREYIJHZBZFS-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide
• IUPAC传统名: 2-phenoxy-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]benzamide
• 别名: 2-phenoxy-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.074863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5967164
• LogD (pH = 7.4): 2.5969753
• Log P: 2.5969787
• 摩尔折射率: 104.822 cm^3
• 极化性: 39.25807 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5