N-[(8-methoxyquinolin-2-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 667869
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: n1c2c(OC)cccc2ccc1CN(C1CCSCC1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(C1CCSCC1)C
• InChI: InChI=1S/C17H22N2OS/c1-19(15-8-10-21-11-9-15)12-14-7-6-13-4-3-5-16(20-2)17(13)18-14/h3-7,15H,8-12H2,1-2H3
• InChIKey: ACEGLIHZMAPWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-2-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(8-methoxyquinolin-2-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(8-methoxyquinolin-2-yl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.031236669
• LogD (pH = 7.4): 1.7190336
• Log P: 2.848758
• 摩尔折射率: 88.9161 cm^3
• 极化性: 36.263653 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.69
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4