N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 816881
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: n1nc(oc1CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1nnc(o1)CC
• InChI: InChI=1S/C20H26N4O5/c1-3-17-22-23-18(29-17)12-21-20(26)14-4-6-15(7-5-14)28-16-8-10-24(11-9-16)19(25)13-27-2/h4-7,16H,3,8-13H2,1-2H3,(H,21,26)
• InChIKey: PEVDUYDPBKITDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.616837
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42785046
• LogD (pH = 7.4): -0.42785034
• Log P: -0.4278503
• 摩尔折射率: 106.6048 cm^3
• 极化性: 39.991135 Å^3
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.88
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 8