N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 718070
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: n12c(C(=O)N(Cc3onc(c3)CC)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1OC)C
• InChI: InChI=1S/C20H20N4O3S/c1-4-13-9-14(27-22-13)10-23(2)19(25)17-12-28-20-21-16(11-24(17)20)15-7-5-6-8-18(15)26-3/h5-9,11-12H,4,10H2,1-3H3
• InChIKey: YLWZRKDCJYZYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(3-ethylisoxazol-5-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): 2.7262833
• LogD (pH = 7.4): 2.7275581
• Log P: 2.7275743
• 摩尔折射率: 118.6396 cm^3
• 极化性: 41.162144 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.32
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6