N-ethyl-6-(3-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 364377
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N([C@H]1[C@H](O)CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C20H22FN3O2S/c1-2-23(16-8-3-4-9-18(16)25)19(26)17-12-27-20-22-15(11-24(17)20)13-6-5-7-14(21)10-13/h5-7,10-12,16,18,25H,2-4,8-9H2,1H3/t16-,18-/m1/s1
• InChIKey: UOMAFDLRZNFKDV-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(3-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(3-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(3-fluorophenyl)-N-[(1R*,2R*)-2-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5778675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2666354
• LogD (pH = 7.4): 3.268177
• Log P: 3.2681968
• 摩尔折射率: 114.3666 cm^3
• 极化性: 40.06225 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.89
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4