N-tert-butyl-3-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamido}-2-methylbenzamide

• ChemBase编号: 717608
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(nc(on1)CCCC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C)c1occc1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C22H26N4O4/c1-14-15(21(28)25-22(2,3)4)8-5-9-16(14)23-18(27)11-6-12-19-24-20(26-30-19)17-10-7-13-29-17/h5,7-10,13H,6,11-12H2,1-4H3,(H,23,27)(H,25,28)
• InChIKey: TWUYUGLQVSAXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamido}-2-methylbenzamide
• IUPAC传统名: N-tert-butyl-3-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamido}-2-methylbenzamide
• 别名: N-(tert-butyl)-3-({4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}amino)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.973536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5464928
• LogD (pH = 7.4): 3.5464928
• Log P: 3.546493
• 摩尔折射率: 125.5103 cm^3
• 极化性: 42.747204 Å^3
• 极化表面积: 110.26 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: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.9
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8