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

• ChemBase编号: 569528
• 分子式: C23H21N3O4S2
• 平均质量: 467.56054
• 单一同位素质量: 467.09734817
• SMILES: n1c(c(CN(C(=O)c2scnc2)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)c1cncs1)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C23H21N3O4S2/c1-28-6-3-5-26(23(27)21-11-24-13-32-21)12-16-8-15-9-18-19(30-14-29-18)10-17(15)25-22(16)20-4-2-7-31-20/h2,4,7-11,13H,3,5-6,12,14H2,1H3
• InChIKey: ZJMGYKCFTYIUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-(3-methoxypropyl)-N-{[6-(2-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-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): 3.390082
• LogD (pH = 7.4): 3.3910275
• Log P: 3.3910396
• 摩尔折射率: 121.7861 cm^3
• 极化性: 49.135803 Å^3
• 极化表面积: 73.78 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: 3.67
• LOG S: -3.82
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7