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

• ChemBase编号: 609254
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)C(CC)CC)Cc1occc1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)SC)Cc1ccco1)CC
• InChI: InChI=1S/C24H31N3O2S/c1-6-17(7-2)24(28)27(16-20-9-8-12-29-20)15-19-13-18-10-11-21(30-5)14-22(18)25-23(19)26(3)4/h8-14,17H,6-7,15-16H2,1-5H3
• InChIKey: RJUKQBJKUVAKFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.384832
• LogD (pH = 7.4): 5.5448003
• Log P: 5.5472894
• 摩尔折射率: 125.7011 cm^3
• 极化性: 49.052765 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.16
• LOG S: -4.92
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5