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

• ChemBase编号: 515720
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CC(=C)C
• InChI: InChI=1S/C19H21N5O3/c1-4-23(10-14(2)3)19(25)18-9-17(27-22-18)11-26-16-7-5-15(6-8-16)24-13-20-12-21-24/h5-9,12-13H,2,4,10-11H2,1,3H3
• InChIKey: QTPJTKMZWXVHMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.239057
• LogD (pH = 7.4): 2.2391536
• Log P: 2.2391548
• 摩尔折射率: 102.6822 cm^3
• 极化性: 38.2786 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.43
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7