N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 571019
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12nc(cn1CCS2)CNC(=O)c1oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H20N4O2S/c21-15(17-9-12-10-20-7-8-23-16(20)18-12)14-4-3-13(22-14)11-19-5-1-2-6-19/h3-4,10H,1-2,5-9,11H2,(H,17,21)
• InChIKey: JXNAJVOVQYBTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.733168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2463298
• LogD (pH = 7.4): 0.5453934
• Log P: 1.167412
• 摩尔折射率: 90.7935 cm^3
• 极化性: 34.251472 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.15
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5