(4-{[(7-chloro-4-methylquinolin-2-yl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 782330
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: c12nc(cc(c1ccc(c2)Cl)C)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNc1cc(C)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-12-8-16(20-15-9-13(18)2-3-14(12)15)19-10-17(11-21)4-6-22-7-5-17/h2-3,8-9,21H,4-7,10-11H2,1H3,(H,19,20)
• InChIKey: ONGGQIJPPIWIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(7-chloro-4-methylquinolin-2-yl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(7-chloro-4-methylquinolin-2-yl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[(7-chloro-4-methylquinolin-2-yl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.063111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2880528
• LogD (pH = 7.4): 2.8205566
• Log P: 2.8346188
• 摩尔折射率: 89.7989 cm^3
• 极化性: 35.17364 Å^3
• 极化表面积: 54.38 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: 2
• Log P: 3.13
• LOG S: -4.21
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4