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

• ChemBase编号: 456847
• 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)c1cc(Cl)ccc1
• Canonical SMILES: C=CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)CC=C
• InChI: InChI=1S/C18H16ClN3OS/c1-3-8-21(9-4-2)17(23)16-12-24-18-20-15(11-22(16)18)13-6-5-7-14(19)10-13/h3-7,10-12H,1-2,8-9H2
• InChIKey: HIQIQVALQCGHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N,N-bis(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N,N-bis(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N,N-diallyl-6-(3-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): 4.109295
• LogD (pH = 7.4): 4.1108446
• Log P: 4.110864
• 摩尔折射率: 110.1561 cm^3
• 极化性: 38.19146 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: 4.03
• LOG S: -5.26
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6