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

• ChemBase编号: 740856
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCN(C(=O)c1coc(c1)CN1CCOCC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H28N4O4/c1-4-23(12-17-20-18(27-21-17)9-14(2)3)19(24)15-10-16(26-13-15)11-22-5-7-25-8-6-22/h10,13-14H,4-9,11-12H2,1-3H3
• InChIKey: VQHXKUXAMKWYBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5388514
• LogD (pH = 7.4): 1.862446
• Log P: 1.868619
• 摩尔折射率: 102.6431 cm^3
• 极化性: 38.307617 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.65
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 8