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

• ChemBase编号: 661407
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-25(14-18-12-19(23-28-18)17-10-6-3-7-11-17)21(27)20-15-26(24-22-20)13-16-8-4-2-5-9-16/h3,6-7,10-12,15-16H,2,4-5,8-9,13-14H2,1H3
• InChIKey: UAJUWUQQCGJNEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.860451
• LogD (pH = 7.4): 3.8604515
• Log P: 3.8604515
• 摩尔折射率: 118.2595 cm^3
• 极化性: 41.39169 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 3.31
• LOG S: -4.7
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6