4-[(2,3-dihydro-1H-inden-2-yl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 742042
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CC(C1)NC1Cc2c(C1)cccc2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c1-26-21-8-6-16(7-9-21)10-11-24-15-20(14-22(24)25)23-19-12-17-4-2-3-5-18(17)13-19/h2-9,19-20,23H,10-15H2,1H3
• InChIKey: AEDUCDNMCQDJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1H-inden-2-yl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-ylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-ylamino)-1-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.032914855
• LogD (pH = 7.4): 1.4161615
• Log P: 3.0190222
• 摩尔折射率: 102.9724 cm^3
• 极化性: 40.143425 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5