3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide

• ChemBase编号: 682462
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(on1)CCC(=O)N(Cc1occc1)C(CO)CC)c1occc1
• Canonical SMILES: CCC(N(C(=O)CCc1onc(n1)c1ccco1)Cc1ccco1)CO
• InChI: InChI=1S/C18H21N3O5/c1-2-13(12-22)21(11-14-5-3-9-24-14)17(23)8-7-16-19-18(20-26-16)15-6-4-10-25-15/h3-6,9-10,13,22H,2,7-8,11-12H2,1H3
• InChIKey: BXTGJADPOSRFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• 别名: N-(2-furylmethyl)-3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[1-(hydroxymethyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.094244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8802679
• LogD (pH = 7.4): 1.880268
• Log P: 1.880268
• 摩尔折射率: 103.6643 cm^3
• 极化性: 35.697456 Å^3
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 9