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

• ChemBase编号: 546679
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)C(C)C)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)C(C)C)Cc1ccco1)N(C)C
• InChI: InChI=1S/C22H27N3O2S/c1-15(2)22(26)25(14-18-7-6-10-27-18)13-17-11-16-8-9-19(28-5)12-20(16)23-21(17)24(3)4/h6-12,15H,13-14H2,1-5H3
• InChIKey: NHUFCTXNAGKRGW-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)-2-methylpropanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methylpropanamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4956946
• LogD (pH = 7.4): 4.6556625
• Log P: 4.658152
• 摩尔折射率: 116.4991 cm^3
• 极化性: 45.363457 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: 4.1
• LOG S: -4.89
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4