N-{4-[({1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}carbamoyl)methyl]phenyl}butanamide

• ChemBase编号: 429167
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C21H23N5O3/c1-3-5-18(27)24-17-9-7-15(8-10-17)12-19(28)23-14(2)21-25-20(26-29-21)16-6-4-11-22-13-16/h4,6-11,13-14H,3,5,12H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: SLLYGOXKMMCZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}carbamoyl)methyl]phenyl}butanamide
• IUPAC传统名: N-{4-[({1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}carbamoyl)methyl]phenyl}butanamide
• 别名: N-[4-(2-oxo-2-{[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]amino}ethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.206798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8152266
• LogD (pH = 7.4): 2.820921
• Log P: 2.8210006
• 摩尔折射率: 120.4792 cm^3
• 极化性: 41.56014 Å^3
• 极化表面积: 110.01 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: 1.15
• LOG S: -3.05
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8