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

• ChemBase编号: 852142
• 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)N(CC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)CC1CCOCC1
• InChI: InChI=1S/C20H23N5O4/c1-24(11-15-6-8-27-9-7-15)20(26)19-10-18(29-23-19)12-28-17-4-2-16(3-5-17)25-14-21-13-22-25/h2-5,10,13-15H,6-9,11-12H2,1H3
• InChIKey: XALNSXZDDAMISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-4-ylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-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): 1.3294249
• LogD (pH = 7.4): 1.3295214
• Log P: 1.3295226
• 摩尔折射率: 107.7824 cm^3
• 极化性: 40.359573 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.74
• LOG S: -3.19
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7