3-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

• ChemBase编号: 594856
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(Cc2cc(C(=O)Nc3cc4c(C(=O)CC4)cc3)ccc2)C(CCC1)C
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H24N2O2/c1-15-4-3-11-24(15)14-16-5-2-6-18(12-16)22(26)23-19-8-9-20-17(13-19)7-10-21(20)25/h2,5-6,8-9,12-13,15H,3-4,7,10-11,14H2,1H3,(H,23,26)
• InChIKey: OTMCXIZKYVTFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide
• IUPAC传统名: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-oxo-2,3-dihydroinden-5-yl)benzamide
• 别名: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.541518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7073992
• LogD (pH = 7.4): 2.4284132
• Log P: 3.69221
• 摩尔折射率: 105.7617 cm^3
• 极化性: 39.630424 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.64
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4