N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 372877
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCC1(CC1)COC
• Canonical SMILES: COCC1(CC1)CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2S/c1-27-11-18(6-7-18)10-23-16(26)15-9-28-17-24-14(8-25(15)17)12-2-4-13(5-3-12)19(20,21)22/h2-5,8-9H,6-7,10-11H2,1H3,(H,23,26)
• InChIKey: FMFAYVVDSLCZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.006972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2177944
• LogD (pH = 7.4): 3.2194052
• Log P: 3.219426
• 摩尔折射率: 110.9689 cm^3
• 极化性: 37.871952 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