N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 636994
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)CC)Cc1occc1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)SC)Cc1ccco1
• InChI: InChI=1S/C21H25N3O2S/c1-5-20(25)24(14-17-7-6-10-26-17)13-16-11-15-8-9-18(27-4)12-19(15)22-21(16)23(2)3/h6-12H,5,13-14H2,1-4H3
• InChIKey: CWJARYZEGZVPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9527082
• LogD (pH = 7.4): 4.1126766
• Log P: 4.1151657
• 摩尔折射率: 111.9246 cm^3
• 极化性: 43.519085 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 3.79
• LOG S: -4.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4