1-(diphenylmethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 780313
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)Cc1ccno1
• InChI: InChI=1S/C21H19N5O2/c1-25(14-18-12-13-22-28-18)21(27)19-15-26(24-23-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,15,20H,14H2,1H3
• InChIKey: ZPMKRHKNQWHFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-(5-isoxazolylmethyl)-N-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): 3.2218053
• LogD (pH = 7.4): 3.2218058
• Log P: 3.2218058
• 摩尔折射率: 116.6457 cm^3
• 极化性: 39.307903 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.75
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6