ethyl 2-(4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}morpholin-3-yl)acetate

• ChemBase编号: 641659
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: c1(c(n2c(n1)scc2)CN1C(CC(=O)OCC)COCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H32N4O4S/c1-2-30-19(27)14-17-16-29-12-10-25(17)15-18-20(23-22-26(18)11-13-31-22)21(28)24-8-6-4-3-5-7-9-24/h11,13,17H,2-10,12,14-16H2,1H3
• InChIKey: NDWUVMBPBUDIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3-morpholinyl)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9948959
• LogD (pH = 7.4): 2.1348488
• Log P: 2.1369596
• 摩尔折射率: 130.8228 cm^3
• 极化性: 45.87193 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.57
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5