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

• ChemBase编号: 622143
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C17H19N5O4/c1-21(7-2-8-23)17(24)16-9-15(26-20-16)10-25-14-5-3-13(4-6-14)22-12-18-11-19-22/h3-6,9,11-12,23H,2,7-8,10H2,1H3
• InChIKey: KUULQVYMTPAOLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27749568
• LogD (pH = 7.4): 0.2775923
• Log P: 0.27759352
• 摩尔折射率: 95.6466 cm^3
• 极化性: 35.510414 Å^3
• 极化表面积: 106.51 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: 1
• Log P: -1.44
• LOG S: -1.89
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 8