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

• ChemBase编号: 427357
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(C(=O)N(C2CCOC2)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C1COCC1
• InChI: InChI=1S/C18H19N5O4/c1-22(14-6-7-25-9-14)18(24)17-8-16(27-21-17)10-26-15-4-2-13(3-5-15)23-12-19-11-20-23/h2-5,8,11-12,14H,6-7,9-10H2,1H3
• InChIKey: RGXDEVYFKYWYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-3-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxolan-3-yl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(tetrahydro-3-furanyl)-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): 0.8088643
• LogD (pH = 7.4): 0.8089609
• Log P: 0.80896217
• 摩尔折射率: 98.099 cm^3
• 极化性: 36.69619 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.26
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6