N-[3-(3-ethylphenoxy)propyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 772187
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C18H21N3O2S/c1-3-14-6-4-7-15(12-14)23-10-5-8-20(2)17(22)16-13-21-9-11-24-18(21)19-16/h4,6-7,9,11-13H,3,5,8,10H2,1-2H3
• InChIKey: DSLLMFSUXCEPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1390612
• LogD (pH = 7.4): 3.1390924
• Log P: 3.139093
• 摩尔折射率: 107.072 cm^3
• 极化性: 36.06876 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.59
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7