N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 838568
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCC1(CC1)COC
• Canonical SMILES: COCC1(CNC(=O)c2csc3n2cc(n3)c2cccc(c2)C(F)(F)F)CC1
• InChI: InChI=1S/C19H18F3N3O2S/c1-27-11-18(5-6-18)10-23-16(26)15-9-28-17-24-14(8-25(15)17)12-3-2-4-13(7-12)19(20,21)22/h2-4,7-9H,5-6,10-11H2,1H3,(H,23,26)
• InChIKey: UOEGSGNEYQRSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.005044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2178025
• LogD (pH = 7.4): 3.2194054
• Log P: 3.219426
• 摩尔折射率: 110.9689 cm^3
• 极化性: 37.872856 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.67
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6