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

• ChemBase编号: 431138
• 分子式: C20H21N7O3
• 平均质量: 407.42584
• 单一同位素质量: 407.17058757
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H21N7O3/c1-25(8-7-15-10-22-26(2)11-15)20(28)19-9-18(30-24-19)12-29-17-5-3-16(4-6-17)27-14-21-13-23-27/h3-6,9-11,13-14H,7-8,12H2,1-2H3
• InChIKey: DKDDZVPPXOXDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-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): 1.3485304
• LogD (pH = 7.4): 1.3487277
• Log P: 1.3487302
• 摩尔折射率: 122.7599 cm^3
• 极化性: 41.19049 Å^3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.47
• LOG S: -3.86
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 8