N-ethyl-6-(3-fluoro-4-methoxyphenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 504217
• 分子式: C21H19FN4O2S
• 平均质量: 410.4645632
• 单一同位素质量: 410.12127509
• SMILES: n12c(C(=O)N(Cc3ccncc3)CC)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC)Cc1ccncc1
• InChI: InChI=1S/C21H19FN4O2S/c1-3-25(11-14-6-8-23-9-7-14)20(27)18-13-29-21-24-17(12-26(18)21)15-4-5-19(28-2)16(22)10-15/h4-10,12-13H,3,11H2,1-2H3
• InChIKey: HGIKSRGAOCQLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(3-fluoro-4-methoxyphenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(3-fluoro-4-methoxyphenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(3-fluoro-4-methoxyphenyl)-N-(4-pyridinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7817793
• LogD (pH = 7.4): 2.8913198
• Log P: 2.8929594
• 摩尔折射率: 120.9098 cm^3
• 极化性: 42.16917 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.66
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4