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

• ChemBase编号: 442267
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(C(=O)N(C(C)C)CCOC)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: COCCN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C(C)C
• InChI: InChI=1S/C19H23N5O4/c1-14(2)23(8-9-26-3)19(25)18-10-17(28-22-18)11-27-16-6-4-15(5-7-16)24-13-20-12-21-24/h4-7,10,12-14H,8-9,11H2,1-3H3
• InChIKey: AWVFCTSGJYRNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(propan-2-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-(2-methoxyethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-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): 1.6340455
• LogD (pH = 7.4): 1.634142
• Log P: 1.6341432
• 摩尔折射率: 104.6998 cm^3
• 极化性: 39.243576 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.77
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7