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

• ChemBase编号: 640327
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(nc(cn1)CNC(=O)c1onc(c1)CCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-21(20-13-17(25-28-20)12-11-16-7-3-1-4-8-16)22-14-18-15-23-26(24-18)19-9-5-2-6-10-19/h1-10,13,15H,11-12,14H2,(H,22,27)
• InChIKey: UXMDYBJFWSUYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-(2-phenylethyl)-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.227881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7087984
• LogD (pH = 7.4): 2.70874
• Log P: 2.7088
• 摩尔折射率: 116.967 cm^3
• 极化性: 39.891956 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 3.93
• LOG S: -6.25
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7