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

• ChemBase编号: 695684
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N(C(C)C)CC)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C(C)C
• InChI: InChI=1S/C18H21N5O3/c1-4-22(13(2)3)18(24)17-9-16(26-21-17)10-25-15-7-5-14(6-8-15)23-12-19-11-20-23/h5-9,11-13H,4,10H2,1-3H3
• InChIKey: JYAUWANTZSENIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(propan-2-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-isopropyl-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.037829
• LogD (pH = 7.4): 2.0379255
• Log P: 2.0379267
• 摩尔折射率: 98.4049 cm^3
• 极化性: 36.68824 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.12
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7