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

• ChemBase编号: 689408
• 分子式: C29H27FN2O4
• 平均质量: 486.5340832
• 单一同位素质量: 486.19548557
• SMILES: n1c(c(CN(C(=O)c2c(F)cccc2)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1ccccc1F)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C29H27FN2O4/c1-19-8-3-4-9-22(19)28-21(14-20-15-26-27(36-18-35-26)16-25(20)31-28)17-32(12-7-13-34-2)29(33)23-10-5-6-11-24(23)30/h3-6,8-11,14-16H,7,12-13,17-18H2,1-2H3
• InChIKey: YHSHFDFEUGYSDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4721785
• LogD (pH = 7.4): 5.4786987
• Log P: 5.4787827
• 摩尔折射率: 135.1613 cm^3
• 极化性: 54.08885 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.48
• LOG S: -6.06
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7