4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide

• ChemBase编号: 480526
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nc(on1)CCCC(=O)N(CCc1nc(on1)C(C)C)C)c1occc1
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H23N5O4/c1-12(2)18-19-14(21-27-18)9-10-23(3)16(24)8-4-7-15-20-17(22-26-15)13-6-5-11-25-13/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: WXCFRNWIRZMWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylbutanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9133334
• LogD (pH = 7.4): 2.9133334
• Log P: 2.9133334
• 摩尔折射率: 109.1076 cm^3
• 极化性: 36.944305 Å^3
• 极化表面积: 111.29 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: 8
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.52
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 9