N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 688503
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H20N4O3S/c21-15(17-8-13-9-20-3-6-24-16(20)18-13)12-7-14(23-11-12)10-19-1-4-22-5-2-19/h7,9,11H,1-6,8,10H2,(H,17,21)
• InChIKey: UJJNTMWOHZGCQQ-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-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.741508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25015202
• LogD (pH = 7.4): 0.6163515
• Log P: 0.623113
• 摩尔折射率: 92.4495 cm^3
• 极化性: 34.972427 Å^3
• 极化表面积: 72.53 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: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.5
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5