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

• ChemBase编号: 514933
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCCC1CCCCO1
• InChI: InChI=1S/C20H23N5O4/c26-20(22-9-8-16-3-1-2-10-27-16)19-11-18(29-24-19)12-28-17-6-4-15(5-7-17)25-14-21-13-23-25/h4-7,11,13-14,16H,1-3,8-10,12H2,(H,22,26)
• InChIKey: LOCRJXBPNAEPEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6070793
• LogD (pH = 7.4): 1.6071695
• Log P: 1.6071771
• 摩尔折射率: 107.3133 cm^3
• 极化性: 40.35962 Å^3
• 极化表面积: 104.3 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: 8
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.13
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 8