4-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 383863
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(c(cc(n1)CNCC1CN(C(=O)C1)CCOC)O)c(ccc2C)C
• Canonical SMILES: COCCN1CC(CC1=O)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C20H27N3O3/c1-13-4-5-14(2)20-19(13)17(24)9-16(22-20)11-21-10-15-8-18(25)23(12-15)6-7-26-3/h4-5,9,15,21H,6-8,10-12H2,1-3H3,(H,22,24)
• InChIKey: UCRXXTNIIHEHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.363744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2084582
• LogD (pH = 7.4): 0.47148865
• Log P: 1.4468204
• 摩尔折射率: 101.0067 cm^3
• 极化性: 40.343163 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7