6-(2-chlorophenyl)-N,N-bis(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 356552
• 分子式: C18H16ClN3OS
• 平均质量: 357.85714
• 单一同位素质量: 357.07026083
• SMILES: n12c(C(=O)N(CC=C)CC=C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: C=CCN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)CC=C
• InChI: InChI=1S/C18H16ClN3OS/c1-3-9-21(10-4-2)17(23)16-12-24-18-20-15(11-22(16)18)13-7-5-6-8-14(13)19/h3-8,11-12H,1-2,9-10H2
• InChIKey: OUSJZLJECMERCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N,N-bis(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N,N-bis(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N,N-diallyl-6-(2-chlorophenyl)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): 4.10948
• LogD (pH = 7.4): 4.110847
• Log P: 4.110864
• 摩尔折射率: 110.1561 cm^3
• 极化性: 38.20515 Å^3
• 极化表面积: 37.61 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.02
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6