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

• ChemBase编号: 740005
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c12n(cc(n1)CCNC(=O)c1cc(oc1)CN1CCOCC1)ccs2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H20N4O3S/c22-16(18-2-1-14-10-21-5-8-25-17(21)19-14)13-9-15(24-12-13)11-20-3-6-23-7-4-20/h5,8-10,12H,1-4,6-7,11H2,(H,18,22)
• InChIKey: ZOGZXUWRFMHKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.919447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34304866
• LogD (pH = 7.4): 0.6872066
• Log P: 0.6936678
• 摩尔折射率: 106.2854 cm^3
• 极化性: 35.721794 Å^3
• 极化表面积: 72.01 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: 1
• Log P: 1.26
• LOG S: -2.9
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6