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

• ChemBase编号: 577688
• 分子式: C19H18N6O3S
• 平均质量: 410.44962
• 单一同位素质量: 410.11610947
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H18N6O3S/c1-13-22-14(10-29-13)8-24(2)19(26)18-7-17(28-23-18)9-27-16-5-3-15(4-6-16)25-12-20-11-21-25/h3-7,10-12H,8-9H2,1-2H3
• InChIKey: PYDSRHSTGDULMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 1.4944586
• LogD (pH = 7.4): 1.4955248
• Log P: 1.4955384
• 摩尔折射率: 108.2284 cm^3
• 极化性: 40.346905 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: 1.52
• LOG S: -3.92
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 7