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

• ChemBase编号: 855159
• 分子式: C21H20N6O3
• 平均质量: 404.4219
• 单一同位素质量: 404.15968853
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1ccncc1C
• InChI: InChI=1S/C21H20N6O3/c1-15-10-22-8-7-16(15)11-26(2)21(28)20-9-19(30-25-20)12-29-18-5-3-17(4-6-18)27-14-23-13-24-27/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: SDRYSGQIIPAVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-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-[(3-methylpyridin-4-yl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-4-pyridinyl)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): 1.6522663
• LogD (pH = 7.4): 1.9226003
• Log P: 1.9279579
• 摩尔折射率: 111.9858 cm^3
• 极化性: 41.61831 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: 1.63
• LOG S: -3.56
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 7