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

• ChemBase编号: 655459
• 分子式: C20H18ClN5O2
• 平均质量: 395.84222
• 单一同位素质量: 395.11490252
• SMILES: n1(nc(cn1)CNC(=O)C1ON=C(C1)Cc1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C20H18ClN5O2/c21-15-6-4-5-14(9-15)10-16-11-19(28-25-16)20(27)22-12-17-13-23-26(24-17)18-7-2-1-3-8-18/h1-9,13,19H,10-12H2,(H,22,27)
• InChIKey: JSSPMXWYJAVVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-chlorobenzyl)-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: 12.165284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5238752
• LogD (pH = 7.4): 3.5246828
• Log P: 3.5247
• 摩尔折射率: 116.4146 cm^3
• 极化性: 40.92769 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: 4.45
• LOG S: -5.13
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 6