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

• ChemBase编号: 519285
• 分子式: C18H15N3OS
• 平均质量: 321.3962
• 单一同位素质量: 321.09358312
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn2c(n1)scc2)CC#Cc1ccccc1
• InChI: InChI=1S/C18H15N3OS/c1-2-10-20(11-6-9-15-7-4-3-5-8-15)17(22)16-14-21-12-13-23-18(21)19-16/h2-5,7-8,12-14H,1,10-11H2
• InChIKey: CWXRFYGYZQUQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-allyl-N-(3-phenylprop-2-yn-1-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.406629
• LogD (pH = 7.4): 3.40666
• Log P: 3.4066603
• 摩尔折射率: 101.4194 cm^3
• 极化性: 34.10775 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: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.47
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6