N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 696480
• 分子式: C28H26ClN3O5
• 平均质量: 519.97614
• 单一同位素质量: 519.15609863
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1cc(Cl)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C28H26ClN3O5/c1-16-9-22(27(33)30-17(16)2)28(34)32(7-8-35-3)14-20-10-19-12-24-25(37-15-36-24)13-23(19)31-26(20)18-5-4-6-21(29)11-18/h4-6,9-13H,7-8,14-15H2,1-3H3,(H,30,33)
• InChIKey: RMNFDAZDGXRFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.783928
• LogD (pH = 7.4): 3.7853394
• Log P: 3.7854545
• 摩尔折射率: 140.7496 cm^3
• 极化性: 56.202488 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.06
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 6