6,8-dimethyl-2-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 373840
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(nc(cc1O)CN[C@@H]1[C@H](Cc3onc(c3)C)COC1)c(cc(c2)C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C21H25N3O3/c1-12-4-13(2)21-18(5-12)20(25)8-16(23-21)9-22-19-11-26-10-15(19)7-17-6-14(3)24-27-17/h4-6,8,15,19,22H,7,9-11H2,1-3H3,(H,23,25)/t15-,19+/m1/s1
• InChIKey: NJNFGOFNLCGDHY-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]amino}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-[({(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.554666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4996211
• LogD (pH = 7.4): 2.1963465
• Log P: 2.7129304
• 摩尔折射率: 103.5559 cm^3
• 极化性: 40.867855 Å^3
• 极化表面积: 80.41 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: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.37
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5