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

• ChemBase编号: 443893
• 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(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CC1CCCO1
• InChI: InChI=1S/C20H23N5O4/c1-2-24(11-17-4-3-9-27-17)20(26)19-10-18(29-23-19)12-28-16-7-5-15(6-8-16)25-14-21-13-22-25/h5-8,10,13-14,17H,2-4,9,11-12H2,1H3
• InChIKey: WQTALPSUWIGRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxolan-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-(oxolan-2-ylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-(tetrahydro-2-furanylmethyl)-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): 1.6830349
• LogD (pH = 7.4): 1.6831316
• Log P: 1.6831328
• 摩尔折射率: 107.4922 cm^3
• 极化性: 40.359566 Å^3
• 极化表面积: 95.51 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: 8
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.55
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7