6-(4-ethylphenyl)-N,N-bis(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 317481
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: n12c(C(=O)N(CC=C)CC=C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: C=CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)CC)CC=C
• InChI: InChI=1S/C20H21N3OS/c1-4-11-22(12-5-2)19(24)18-14-25-20-21-17(13-23(18)20)16-9-7-15(6-3)8-10-16/h4-5,7-10,13-14H,1-2,6,11-12H2,3H3
• InChIKey: ZBDNFWYDCOMQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N,N-bis(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N,N-bis(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N,N-diallyl-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.47
• 极化表面积: 37.61 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4632134
• LogD (pH = 7.4): 4.4647894
• Log P: 4.46481
• 摩尔折射率: 114.9935 cm^3
• 极化性: 39.945694 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 7