N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 841857
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1c(c(OC)ccc1)OCC)C
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H19N3O3S/c1-4-23-15-12(6-5-7-14(15)22-3)10-19(2)16(21)13-11-20-8-9-24-17(20)18-13/h5-9,11H,4,10H2,1-3H3
• InChIKey: WBUQONUPWKGOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-ethoxy-3-methoxybenzyl)-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2430003
• LogD (pH = 7.4): 2.2430317
• Log P: 2.243032
• 摩尔折射率: 104.2998 cm^3
• 极化性: 35.008274 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.24
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6