1-(2-methoxyethyl)-4-({[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 819025
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)CC(C1)CNc1nc2c(c(c1)C)ccc(c2)SC)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1cc(C)c2c(n1)cc(cc2)SC
• InChI: InChI=1S/C19H25N3O2S/c1-13-8-18(21-17-10-15(25-3)4-5-16(13)17)20-11-14-9-19(23)22(12-14)6-7-24-2/h4-5,8,10,14H,6-7,9,11-12H2,1-3H3,(H,20,21)
• InChIKey: DXWXDLQISLOZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-({[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-({[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-({[4-methyl-7-(methylthio)quinolin-2-yl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5174352
• LogD (pH = 7.4): 2.3841925
• Log P: 2.425294
• 摩尔折射率: 104.525 cm^3
• 极化性: 40.63006 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.7
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7