(1r,4r)-4-[(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]cyclohexan-1-ol

• ChemBase编号: 668791
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H24N4O3/c1-27-18-9-2-14(3-10-18)12-20-24-21(28-25-20)15-4-11-19(22-13-15)23-16-5-7-17(26)8-6-16/h2-4,9-11,13,16-17,26H,5-8,12H2,1H3,(H,22,23)/t16-,17-
• InChIKey: GZTJRIZSVVFFFA-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-[(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]cyclohexan-1-ol
• 别名: trans-4-({5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1527994
• LogD (pH = 7.4): 3.26769
• Log P: 3.2693815
• 摩尔折射率: 118.6193 cm^3
• 极化性: 40.77215 Å^3
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.68
• LOG S: -5.18
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 5