5-(morpholin-4-ylmethyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}furan-3-carboxamide

• ChemBase编号: 715009
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: c1(C(=O)NCc2nc(no2)Cc2sccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H20N4O4S/c23-18(13-8-14(25-12-13)11-22-3-5-24-6-4-22)19-10-17-20-16(21-26-17)9-15-2-1-7-27-15/h1-2,7-8,12H,3-6,9-11H2,(H,19,23)
• InChIKey: HYXOAAKMHYTNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-furamide

理论计算性质

Provided by Chembridge

• Log P: 0.33
• LOG S: -3.62
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 100.8331 cm^3
• 极化性: 37.4103 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.482135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2924297
• LogD (pH = 7.4): 1.6171197
• Log P: 1.6233228