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

• ChemBase编号: 497565
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-26(15-19-14-20(24-29-19)18-10-6-3-7-11-18)22(28)21-16-27(25-23-21)13-12-17-8-4-2-5-9-17/h2-11,14,16H,12-13,15H2,1H3
• InChIKey: IKHSBUAPPKYTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-phenylethyl)-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): 3.759302
• LogD (pH = 7.4): 3.7593024
• Log P: 3.7593024
• 摩尔折射率: 121.8821 cm^3
• 极化性: 42.42927 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -5.07
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7