N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 819878
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2noc(c2)c2ccccc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnc1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-24(12-17-11-19(27-23-17)15-5-3-2-4-6-15)20(26)16-7-9-18(10-8-16)25-13-21-22-14-25/h2-11,13-14H,12H2,1H3
• InChIKey: ISBISAUAKLIGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8115315
• LogD (pH = 7.4): 1.8116663
• Log P: 1.8116679
• 摩尔折射率: 113.6405 cm^3
• 极化性: 39.577866 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5