N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,4-dithiepan-6-amine

• ChemBase编号: 546185
• 分子式: C17H22N2OS2
• 平均质量: 334.49938
• 单一同位素质量: 334.11735533
• SMILES: c1(c2c(nccc2)c(cc1)OC)CN(C1CSCCSC1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C1CSCCSC1)C
• InChI: InChI=1S/C17H22N2OS2/c1-19(14-11-21-8-9-22-12-14)10-13-5-6-16(20-2)17-15(13)4-3-7-18-17/h3-7,14H,8-12H2,1-2H3
• InChIKey: RFKPPTNJSUBABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,4-dithiepan-6-amine
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[(8-methoxy-5-quinolinyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39245185
• LogD (pH = 7.4): 1.1360923
• Log P: 2.8682356
• 摩尔折射率: 97.3446 cm^3
• 极化性: 39.31284 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: 3.68
• LOG S: -3.78
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4