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

• ChemBase编号: 691434
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(C(=O)N(C2CCOCC2)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C1CCOCC1
• InChI: InChI=1S/C19H21N5O4/c1-23(14-6-8-26-9-7-14)19(25)18-10-17(28-22-18)11-27-16-4-2-15(3-5-16)24-13-20-12-21-24/h2-5,10,12-14H,6-9,11H2,1H3
• InChIKey: MAODVQPGWDDOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-4-yl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(tetrahydro-2H-pyran-4-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.86882406
• LogD (pH = 7.4): 0.8689207
• Log P: 0.8689219
• 摩尔折射率: 102.9644 cm^3
• 极化性: 38.52727 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: 0.12
• LOG S: -2.85
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6