N-[1-(2-methoxyphenyl)ethyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 393106
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1csc2n1cc(n2)c1ccccc1C)C)C
• InChI: InChI=1S/C23H23N3O2S/c1-15-9-5-6-10-17(15)19-13-26-20(14-29-23(26)24-19)22(27)25(3)16(2)18-11-7-8-12-21(18)28-4/h5-14,16H,1-4H3
• InChIKey: PQQHJZNLEKJONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5395484
• LogD (pH = 7.4): 4.5410986
• Log P: 4.541118
• 摩尔折射率: 127.5617 cm^3
• 极化性: 45.163113 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -6.0
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4