N-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 338938
• 分子式: C18H16N6O3S
• 平均质量: 396.42304
• 单一同位素质量: 396.1004594
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1nccs1
• InChI: InChI=1S/C18H16N6O3S/c1-23(9-17-20-6-7-28-17)18(25)16-8-15(27-22-16)10-26-14-4-2-13(3-5-14)24-12-19-11-21-24/h2-8,11-12H,9-10H2,1H3
• InChIKey: CWIYYWOWDIOQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3638767
• LogD (pH = 7.4): 1.3641645
• Log P: 1.3641682
• 摩尔折射率: 103.6369 cm^3
• 极化性: 38.59811 Å^3
• 极化表面积: 99.17 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: 8
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.95
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 7