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

• ChemBase编号: 717200
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: c1(C(=O)N(CCc2ncon2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CCc1nocn1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4O5/c1-14(25)24-10-6-15(7-11-24)29-18-5-4-16(27-3)12-17(18)20(26)23(2)9-8-19-21-13-28-22-19/h4-5,12-13,15H,6-11H2,1-3H3
• InChIKey: DIKHBUJDDAXBTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35469532
• LogD (pH = 7.4): 0.35469544
• Log P: 0.35469544
• 摩尔折射率: 107.0173 cm^3
• 极化性: 40.053413 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.75
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7