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

• ChemBase编号: 345268
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)C1CCCO1)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C27H30N2O5/c1-18-7-3-4-8-21(18)26-20(13-19-14-24-25(34-17-33-24)15-22(19)28-26)16-29(10-6-11-31-2)27(30)23-9-5-12-32-23/h3-4,7-8,13-15,23H,5-6,9-12,16-17H2,1-2H3
• InChIKey: ZORRFRDYUCLDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide
• 别名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.907673
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9189339
• LogD (pH = 7.4): 3.9254549
• Log P: 3.9255385
• 摩尔折射率: 128.0141 cm^3
• 极化性: 52.397015 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.05
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7