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

• ChemBase编号: 407044
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCCNc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)NCCNc1cccnc1
• InChI: InChI=1S/C19H19N5O2/c25-18(22-11-10-21-16-2-1-9-20-12-16)14-5-3-13(4-6-14)17-23-19(26-24-17)15-7-8-15/h1-6,9,12,15,21H,7-8,10-11H2,(H,22,25)
• InChIKey: UKFBVMZFSKZYQR-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-yl)amino]ethyl}benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.282234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.923768
• LogD (pH = 7.4): 2.1975884
• Log P: 2.203009
• 摩尔折射率: 110.0261 cm^3
• 极化性: 36.791508 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.71
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7