2,8-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 401767
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H25N3O2/c1-13-5-4-6-16-17(11-14(2)21-18(13)16)19(23)20-8-7-15-12-22(3)9-10-24-15/h4-6,11,15H,7-10,12H2,1-3H3,(H,20,23)
• InChIKey: NJSAMAXBGJCFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.270385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07170073
• LogD (pH = 7.4): 1.5606047
• Log P: 1.7698792
• 摩尔折射率: 95.2163 cm^3
• 极化性: 37.69706 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4