6-(2,5-dimethylphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 399937
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: n12c(C(=O)N(Cc3onc(c3)C)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1onc(c1)C)C)C
• InChI: InChI=1S/C20H20N4O2S/c1-12-5-6-13(2)16(7-12)17-10-24-18(11-27-20(24)21-17)19(25)23(4)9-15-8-14(3)22-26-15/h5-8,10-11H,9H2,1-4H3
• InChIKey: KTVAPLZGTBNHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]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): 3.2099805
• LogD (pH = 7.4): 3.2115328
• Log P: 3.2115526
• 摩尔折射率: 117.6319 cm^3
• 极化性: 40.31328 Å^3
• 极化表面积: 63.64 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.66
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4