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

• ChemBase编号: 511134
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)CNC(=O)CC2c3c(CC2)cccc3)CCCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC(=O)N1CCCC1
• InChI: InChI=1S/C17H22N2O2/c20-16(18-12-17(21)19-9-3-4-10-19)11-14-8-7-13-5-1-2-6-15(13)14/h1-2,5-6,14H,3-4,7-12H2,(H,18,20)
• InChIKey: QETCESAAEIWFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.2740965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.333201
• LogD (pH = 7.4): 1.3332006
• Log P: 1.333201
• 摩尔折射率: 81.7143 cm^3
• 极化性: 31.46484 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.11
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4