3-butanamido-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 566595
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)c1cc(NC(=O)CCC)ccc1)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H21N5O3/c1-3-5-17(26)23-16-7-4-6-15(12-16)19(27)22-13(2)20-24-18(25-28-20)14-8-10-21-11-9-14/h4,6-13H,3,5H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: VEZKAWNWTBVPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 3-butanamido-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 3-(butyrylamino)-N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.702621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.743965
• LogD (pH = 7.4): 2.7445056
• Log P: 2.7445126
• 摩尔折射率: 116.4278 cm^3
• 极化性: 39.509262 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.29
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7