6-(3-chlorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 838632
• 分子式: C19H16ClN5O2S
• 平均质量: 413.88064
• 单一同位素质量: 413.07132346
• SMILES: n12c(C(=O)N(Cc3nc(on3)C3CC3)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H16ClN5O2S/c1-24(9-16-22-17(27-23-16)11-5-6-11)18(26)15-10-28-19-21-14(8-25(15)19)12-3-2-4-13(20)7-12/h2-4,7-8,10-11H,5-6,9H2,1H3
• InChIKey: NOFHVAHZTQNELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5515213
• LogD (pH = 7.4): 3.553061
• Log P: 3.5530808
• 摩尔折射率: 118.41 cm^3
• 极化性: 40.79448 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.39
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5