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

• ChemBase编号: 443850
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: n1c(c(CN(C(=O)c2scnc2)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1cncs1)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C26H25N3O4S/c1-17-6-3-4-7-20(17)25-19(10-18-11-22-23(33-16-32-22)12-21(18)28-25)14-29(8-5-9-31-2)26(30)24-13-27-15-34-24/h3-4,6-7,10-13,15H,5,8-9,14,16H2,1-2H3
• InChIKey: HDXAHDMPPNVEMW-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}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[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): 4.1207047
• LogD (pH = 7.4): 4.127229
• Log P: 4.127313
• 摩尔折射率: 129.9374 cm^3
• 极化性: 52.226315 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: 3.98
• LOG S: -4.03
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7