N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 516625
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-23(20-11-17-9-5-6-10-18(17)12-20)22(26)15-24-14-19(13-21(24)25)16-7-3-2-4-8-16/h2-10,19-20H,11-15H2,1H3
• InChIKey: QOZXUTKHZODZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.471813
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3740263
• LogD (pH = 7.4): 2.3740263
• Log P: 2.3740263
• 摩尔折射率: 101.7688 cm^3
• 极化性: 39.296566 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.8
• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4