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

• ChemBase编号: 624474
• 分子式: C20H20N6O3S
• 平均质量: 424.4762
• 单一同位素质量: 424.13175953
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C)C
• InChI: InChI=1S/C20H20N6O3S/c1-13-10-30-19(23-13)14(2)25(3)20(27)18-8-17(29-24-18)9-28-16-6-4-15(5-7-16)26-12-21-11-22-26/h4-8,10-12,14H,9H2,1-3H3
• InChIKey: OFDBEQHEXFEJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-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): 2.0640783
• LogD (pH = 7.4): 2.0642998
• Log P: 2.0643027
• 摩尔折射率: 112.7223 cm^3
• 极化性: 42.177692 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: 1.83
• LOG S: -4.22
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 7