6-(4-ethylphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 523207
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n12c(C(=O)N[C@@H]3CC[C@H](CC3)O)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1nc2n(c1)c(cs2)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H23N3O2S/c1-2-13-3-5-14(6-4-13)17-11-23-18(12-26-20(23)22-17)19(25)21-15-7-9-16(24)10-8-15/h3-6,11-12,15-16,24H,2,7-10H2,1H3,(H,21,25)/t15-,16-
• InChIKey: SUXTUSRCSDSVQV-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-(trans-4-hydroxycyclohexyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.888113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1895432
• LogD (pH = 7.4): 3.1911652
• Log P: 3.191186
• 摩尔折射率: 114.4551 cm^3
• 极化性: 40.305225 Å^3
• 极化表面积: 66.63 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: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -6.03
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3