N-{3-[bis(2-hydroxyethyl)amino]propyl}-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 689344
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCCN(CCO)CCO
• Canonical SMILES: OCCN(CCO)CCCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H27N3O3/c1-14-5-3-6-16-17(13-15(2)21-18(14)16)19(25)20-7-4-8-22(9-11-23)10-12-24/h3,5-6,13,23-24H,4,7-12H2,1-2H3,(H,20,25)
• InChIKey: QQLNHOOVYKMZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[bis(2-hydroxyethyl)amino]propyl}-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{3-[bis(2-hydroxyethyl)amino]propyl}-2,8-dimethylquinoline-4-carboxamide
• 别名: N-{3-[bis(2-hydroxyethyl)amino]propyl}-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.980391
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5186813
• LogD (pH = 7.4): -0.82627976
• Log P: 0.5484086
• 摩尔折射率: 99.0562 cm^3
• 极化性: 38.962593 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.72
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9