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

• ChemBase编号: 460853
• 分子式: C27H22ClFN2O4
• 平均质量: 492.9259832
• 单一同位素质量: 492.12521309
• SMILES: n1c(c(CN(C(=O)c2cc(F)ccc2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)F)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C27H22ClFN2O4/c1-33-9-8-31(27(32)18-5-3-7-22(29)12-18)15-20-10-19-13-24-25(35-16-34-24)14-23(19)30-26(20)17-4-2-6-21(28)11-17/h2-7,10-14H,8-9,15-16H2,1H3
• InChIKey: YLBWMKMWROWMLO-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}-3-fluoro-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-fluoro-N-(2-methoxyethyl)benzamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-fluoro-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.507921
• LogD (pH = 7.4): 5.509427
• Log P: 5.509446
• 摩尔折射率: 130.0595 cm^3
• 极化性: 52.340527 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.71
• LOG S: -5.22
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6