N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 394739
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: C1(C(=O)N(Cc2nc(no2)COC)CC)c2c(C(=O)C1)cccc2
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C1CC(=O)c2c1cccc2)CC
• InChI: InChI=1S/C17H19N3O4/c1-3-20(9-16-18-15(10-23-2)19-24-16)17(22)13-8-14(21)12-7-5-4-6-11(12)13/h4-7,13H,3,8-10H2,1-2H3
• InChIKey: PMVYGXXCEHPTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxoindane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3201275
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98954225
• LogD (pH = 7.4): 0.9895422
• Log P: 0.98954225
• 摩尔折射率: 87.9633 cm^3
• 极化性: 32.886868 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.95
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6