1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 538863
• 分子式: C31H35N5O5
• 平均质量: 557.6401
• 单一同位素质量: 557.26381925
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2oc(nn2)c2ccccc2)C)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)c1ccccc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C31H35N5O5/c1-31(2)17-22(14-16-40-31)36-29(38)23-12-7-13-24(26(23)30(36)39)35-15-8-11-21(18-35)28(37)34(3)19-25-32-33-27(41-25)20-9-5-4-6-10-20/h4-7,9-10,12-13,21-22H,8,11,14-19H2,1-3H3
• InChIKey: DXZGYMGPFQCLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3567193
• LogD (pH = 7.4): 2.3567574
• Log P: 2.3567579
• 摩尔折射率: 165.9829 cm^3
• 极化性: 58.347702 Å^3
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -6.48
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 6