1,6-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 678656
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C19H25N3O3/c1-13-4-5-17-15(10-13)18(23)16(12-22(17)3)19(24)20-7-6-14-11-21(2)8-9-25-14/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,20,24)
• InChIKey: HCUWEEOBQLMOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxoquinoline-3-carboxamide
• 别名: 1,6-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.305754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1904767
• LogD (pH = 7.4): 1.1725554
• Log P: 1.2231312
• 摩尔折射率: 98.7171 cm^3
• 极化性: 37.109722 Å^3
• 极化表面积: 61.88 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: 0.21
• LOG S: -3.19
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4