N-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 375914
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H22N4O3S/c1-4-17(24)21-14-6-5-7-16(8-14)26-11-18(25)20-9-15-10-23-12(2)13(3)27-19(23)22-15/h5-8,10H,4,9,11H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: YPJIYTIRGRBAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-[3-(2-{[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.812219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0746584
• LogD (pH = 7.4): 2.1193075
• Log P: 2.1199095
• 摩尔折射率: 116.5654 cm^3
• 极化性: 39.260662 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.88
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7