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

• ChemBase编号: 503652
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(C(=O)N(Cc2nc(on2)CCC)CC)c2c(C(=O)C1)cccc2
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1CC(=O)c2c1cccc2)CC
• InChI: InChI=1S/C18H21N3O3/c1-3-7-17-19-16(20-24-17)11-21(4-2)18(23)14-10-15(22)13-9-6-5-8-12(13)14/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3
• InChIKey: PGTGLXXTLLGABZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.321799
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.288321
• LogD (pH = 7.4): 2.288321
• Log P: 2.2883213
• 摩尔折射率: 90.7378 cm^3
• 极化性: 33.921055 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.95
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6