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

• ChemBase编号: 865121
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(nc(cn1)CNC(=O)C1ON=C(C1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-20(19-12-16(24-27-19)11-15-7-3-1-4-8-15)21-13-17-14-22-25(23-17)18-9-5-2-6-10-18/h1-10,14,19H,11-13H2,(H,21,26)
• InChIKey: XHKJALSKKMKGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-benzyl-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-benzyl-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: 12.839434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0044065
• LogD (pH = 7.4): 3.0066695
• Log P: 3.0067
• 摩尔折射率: 111.6098 cm^3
• 极化性: 39.05085 Å^3
• 极化表面积: 81.4 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: 1
• Log P: 3.74
• LOG S: -4.39
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 6