N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 716101
• 分子式: C21H23ClN4O3S
• 平均质量: 446.95032
• 单一同位素质量: 446.1179393
• SMILES: c1(c(CN(C(=O)c2scnc2)CCOC)cc2c(n1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1cncs1)Cc1cc2ccc(cc2nc1N1CCOCC1)Cl
• InChI: InChI=1S/C21H23ClN4O3S/c1-28-7-4-26(21(27)19-12-23-14-30-19)13-16-10-15-2-3-17(22)11-18(15)24-20(16)25-5-8-29-9-6-25/h2-3,10-12,14H,4-9,13H2,1H3
• InChIKey: IZUVKLJIDKZIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9376328
• LogD (pH = 7.4): 2.9850283
• Log P: 2.9856684
• 摩尔折射率: 118.1211 cm^3
• 极化性: 45.58266 Å^3

Provided by Chembridge

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.83