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

• ChemBase编号: 532970
• 分子式: C20H24N6O4
• 平均质量: 412.44236
• 单一同位素质量: 412.18590328
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)CCN1CCOCC1
• InChI: InChI=1S/C20H24N6O4/c1-24(6-7-25-8-10-28-11-9-25)20(27)19-12-18(30-23-19)13-29-17-4-2-16(3-5-17)26-15-21-14-22-26/h2-5,12,14-15H,6-11,13H2,1H3
• InChIKey: ZJJQUAHOLVVDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(morpholin-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-(morpholin-4-yl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[2-(4-morpholinyl)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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.1745228
• LogD (pH = 7.4): 0.6948674
• Log P: 0.7078799
• 摩尔折射率: 111.5825 cm^3
• 极化性: 41.88906 Å^3
• 极化表面积: 98.75 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: 1.12
• LOG S: -1.15
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 8