2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 546295
• 分子式: C18H21ClN4O4
• 平均质量: 392.83674
• 单一同位素质量: 392.12513285
• SMILES: c1(C(=O)NCc2nc(on2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1noc(n1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H21ClN4O4/c1-11-21-17(22-27-11)10-20-18(25)15-9-13(19)3-4-16(15)26-14-5-7-23(8-6-14)12(2)24/h3-4,9,14H,5-8,10H2,1-2H3,(H,20,25)
• InChIKey: LSYOYALGVVKTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.304794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9264667
• LogD (pH = 7.4): 0.9264663
• Log P: 0.92646676
• 摩尔折射率: 100.2035 cm^3
• 极化性: 37.52953 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.0
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5