5,8-dimethyl-2-({[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 702386
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c12c(c(cc(n1)CNCC(c1oc(cc1)C)N1CCOCC1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C23H29N3O3/c1-15-4-5-16(2)23-22(15)20(27)12-18(25-23)13-24-14-19(21-7-6-17(3)29-21)26-8-10-28-11-9-26/h4-7,12,19,24H,8-11,13-14H2,1-3H3,(H,25,27)
• InChIKey: GPIXYDZEJYJMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-({[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.380713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1358942
• LogD (pH = 7.4): 2.8350086
• Log P: 3.3381908
• 摩尔折射率: 113.6854 cm^3
• 极化性: 45.20731 Å^3
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.84
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 6