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

• ChemBase编号: 442159
• 分子式: C24H20ClN3O4S
• 平均质量: 481.9513
• 单一同位素质量: 481.08630482
• SMILES: n1c(c(CN(C(=O)c2scnc2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1cncs1)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C24H20ClN3O4S/c1-30-6-5-28(24(29)22-11-26-13-33-22)12-17-7-16-9-20-21(32-14-31-20)10-19(16)27-23(17)15-3-2-4-18(25)8-15/h2-4,7-11,13H,5-6,12,14H2,1H3
• InChIKey: QWXIUTWFJIBREM-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)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.156447
• LogD (pH = 7.4): 4.157957
• Log P: 4.1579766
• 摩尔折射率: 124.8356 cm^3
• 极化性: 50.489773 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.54
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6