8-chloro-2-{[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]methyl}quinolin-4-ol

• ChemBase编号: 495059
• 分子式: C18H18ClN3OS
• 平均质量: 359.87302
• 单一同位素质量: 359.08591089
• SMILES: c12nc(sc1CCCC2NCc1nc2c(c(c1)O)cccc2Cl)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H18ClN3OS/c1-10-21-18-14(6-3-7-16(18)24-10)20-9-11-8-15(23)12-4-2-5-13(19)17(12)22-11/h2,4-5,8,14,20H,3,6-7,9H2,1H3,(H,22,23)
• InChIKey: WRTCWFHWUNGKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]methyl}quinolin-4-ol
• 别名: 8-chloro-2-{[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.905536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8826087
• LogD (pH = 7.4): 3.8753238
• Log P: 3.9324245
• 摩尔折射率: 95.4253 cm^3
• 极化性: 38.478714 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -4.09
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3