6-(3-methoxyphenyl)-N-(1-phenylcyclopropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 375695
• 分子式: C22H19N3O2S
• 平均质量: 389.47016
• 单一同位素质量: 389.11979786
• SMILES: n12c(C(=O)NC3(CC3)c3ccccc3)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H19N3O2S/c1-27-17-9-5-6-15(12-17)18-13-25-19(14-28-21(25)23-18)20(26)24-22(10-11-22)16-7-3-2-4-8-16/h2-9,12-14H,10-11H2,1H3,(H,24,26)
• InChIKey: RMALRBPBEIDYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methoxyphenyl)-N-(1-phenylcyclopropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-methoxyphenyl)-N-(1-phenylcyclopropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-methoxyphenyl)-N-(1-phenylcyclopropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.632879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7751856
• LogD (pH = 7.4): 3.7767587
• Log P: 3.776779
• 摩尔折射率: 120.3058 cm^3
• 极化性: 42.667862 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.12
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4