N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 473783
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: n12c(C(=O)N(Cc3n(ccn3)CC)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C20H21N5O2S/c1-4-24-10-9-21-18(24)12-23(2)19(26)16-13-28-20-22-15(11-25(16)20)14-7-5-6-8-17(14)27-3/h5-11,13H,4,12H2,1-3H3
• InChIKey: YVZDEPPGGWCFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(2-methoxyphenyl)-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): 1.61074
• LogD (pH = 7.4): 2.1296291
• Log P: 2.1463022
• 摩尔折射率: 120.0288 cm^3
• 极化性: 41.980904 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.05
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6