ethyl 1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 578934
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C21H23N3O3S/c1-3-27-20(26)17-10-6-7-11-23(17)19(25)18-13-28-21-22-16(12-24(18)21)15-9-5-4-8-14(15)2/h4-5,8-9,12-13,17H,3,6-7,10-11H2,1-2H3
• InChIKey: QPHPCHGNHFKQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5991895
• LogD (pH = 7.4): 3.6007295
• Log P: 3.600749
• 摩尔折射率: 119.5567 cm^3
• 极化性: 42.300884 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.96
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3