6-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 694658
• 分子式: C21H16FN3O3S
• 平均质量: 409.4334432
• 单一同位素质量: 409.08964061
• SMILES: n12c(C(=O)N(Cc3occc3)CC#C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: C#CCN(C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC)Cc1ccco1
• InChI: InChI=1S/C21H16FN3O3S/c1-3-8-24(11-15-5-4-9-28-15)20(26)18-13-29-21-23-17(12-25(18)21)14-6-7-19(27-2)16(22)10-14/h1,4-7,9-10,12-13H,8,11H2,2H3
• InChIKey: FLDKWRZLZVNHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-(2-furylmethyl)-N-2-propyn-1-ylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0405972
• LogD (pH = 7.4): 3.0421338
• Log P: 3.0421534
• 摩尔折射率: 118.2892 cm^3
• 极化性: 40.709473 Å^3
• 极化表面积: 59.98 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: 3.77
• LOG S: -5.33
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6