4-({[5-(methoxymethyl)furan-2-yl]methyl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 602021
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CC(C1)NCc1oc(cc1)COC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCc1ccc(o1)CNC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H24N2O3/c1-26-15-20-10-9-19(27-20)12-23-18-11-22(25)24(14-18)13-17-7-4-6-16-5-2-3-8-21(16)17/h2-10,18,23H,11-15H2,1H3
• InChIKey: WFQBGXOYMDDJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-(methoxymethyl)furan-2-yl]methyl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({[5-(methoxymethyl)furan-2-yl]methyl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-({[5-(methoxymethyl)-2-furyl]methyl}amino)-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5228949
• LogD (pH = 7.4): 2.076803
• Log P: 2.3452168
• 摩尔折射率: 104.3051 cm^3
• 极化性: 41.721134 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -2.84
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6