1-(cyclohexylmethyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 553278
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-25(14-18-22-23-19(28-18)16-10-6-3-7-11-16)20(27)17-13-26(24-21-17)12-15-8-4-2-5-9-15/h3,6-7,10-11,13,15H,2,4-5,8-9,12,14H2,1H3
• InChIKey: VVUDXCNMYKJDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6222055
• LogD (pH = 7.4): 2.6222055
• Log P: 2.6222055
• 摩尔折射率: 127.53 cm^3
• 极化性: 39.868736 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.52
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6