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

• ChemBase编号: 529506
• 分子式: C30H31N3O5
• 平均质量: 513.58424
• 单一同位素质量: 513.22637111
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1c(C)cccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C30H31N3O5/c1-18-8-5-6-9-23(18)28-22(13-21-14-26-27(38-17-37-26)15-25(21)32-28)16-33(10-7-11-36-4)30(35)24-12-19(2)20(3)31-29(24)34/h5-6,8-9,12-15H,7,10-11,16-17H2,1-4H3,(H,31,34)
• InChIKey: VKXBJSABIIZJCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7481854
• LogD (pH = 7.4): 3.7546113
• Log P: 3.754791
• 摩尔折射率: 145.8514 cm^3
• 极化性: 57.95763 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.13
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 7