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

• ChemBase编号: 350389
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(nc(cn1)CNC(=O)C1ON=C(C1)CCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/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/h1-10,15,20H,11-14H2,(H,22,27)
• InChIKey: IHIVPHFHJWNSLN-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)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(2-phenylethyl)-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.883304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.399107
• LogD (pH = 7.4): 3.4029493
• Log P: 3.403
• 摩尔折射率: 116.2108 cm^3
• 极化性: 40.81711 Å^3
• 极化表面积: 81.4 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: 4.17
• LOG S: -4.92
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 7