{[7-methoxy-2-(thiomorpholin-4-yl)quinolin-3-yl]methyl}(propan-2-yl)amine

• ChemBase编号: 456922
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(nc2c(cc1CNC(C)C)ccc(c2)OC)N1CCSCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNC(C)C)N1CCSCC1
• InChI: InChI=1S/C18H25N3OS/c1-13(2)19-12-15-10-14-4-5-16(22-3)11-17(14)20-18(15)21-6-8-23-9-7-21/h4-5,10-11,13,19H,6-9,12H2,1-3H3
• InChIKey: NEUUAIFRQRWYCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-methoxy-2-(thiomorpholin-4-yl)quinolin-3-yl]methyl}(propan-2-yl)amine
• IUPAC传统名: isopropyl({[7-methoxy-2-(thiomorpholin-4-yl)quinolin-3-yl]methyl})amine
• 别名: N-{[7-methoxy-2-(4-thiomorpholinyl)-3-quinolinyl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21867508
• LogD (pH = 7.4): 1.5192776
• Log P: 3.368621
• 摩尔折射率: 98.9601 cm^3
• 极化性: 39.215637 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -3.65
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 3