4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide

• ChemBase编号: 362481
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCCNC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H19N5O3/c26-18(22-10-11-23-19(27)16-2-1-9-21-12-16)14-5-3-13(4-6-14)17-24-20(28-25-17)15-7-8-15/h1-6,9,12,15H,7-8,10-11H2,(H,22,26)(H,23,27)
• InChIKey: RFMGHBIRNXSIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• 别名: N-(2-{[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.698585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6545174
• LogD (pH = 7.4): 1.6595905
• Log P: 1.6596558
• 摩尔折射率: 113.8074 cm^3
• 极化性: 38.511234 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: 1.81
• LOG S: -3.5
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7