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

• ChemBase编号: 515013
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N(C(C1CC1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1C)C(C1CC1)C1CC1
• InChI: InChI=1S/C21H23N3OS/c1-13-5-3-4-6-16(13)17-11-24-18(12-26-21(24)22-17)20(25)23(2)19(14-7-8-14)15-9-10-15/h3-6,11-12,14-15,19H,7-10H2,1-2H3
• InChIKey: MKEZPHNQDFPFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1770854
• LogD (pH = 7.4): 4.178643
• Log P: 4.178663
• 摩尔折射率: 115.6213 cm^3
• 极化性: 40.80301 Å^3
• 极化表面积: 37.61 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: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.67
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5