N-ethyl-3-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 484663
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C1(C(=O)N(CCN2CCCC2)CC)c2c(C(=O)C1)cccc2
• Canonical SMILES: CCN(C(=O)C1CC(=O)c2c1cccc2)CCN1CCCC1
• InChI: InChI=1S/C18H24N2O2/c1-2-20(12-11-19-9-5-6-10-19)18(22)16-13-17(21)15-8-4-3-7-14(15)16/h3-4,7-8,16H,2,5-6,9-13H2,1H3
• InChIKey: DDACHXHBJSIENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-ethyl-3-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydroindene-1-carboxamide
• 别名: N-ethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.344148
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8672242
• LogD (pH = 7.4): 0.8787446
• Log P: 1.48096
• 摩尔折射率: 87.8899 cm^3
• 极化性: 33.751537 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5