1-{2-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 337461
• 分子式: C28H31N5O5
• 平均质量: 517.57624
• 单一同位素质量: 517.23251912
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2nonc2C)C)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C28H31N5O5/c1-18-22(30-38-29-18)17-31(2)26(34)20-11-14-32(15-12-20)23-9-6-8-21-25(23)28(36)33(27(21)35)16-13-19-7-4-5-10-24(19)37-3/h4-10,20H,11-17H2,1-3H3
• InChIKey: IGYASQGQNQAOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(2-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-{2-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.120164
• LogD (pH = 7.4): 2.120285
• Log P: 2.1202867
• 摩尔折射率: 143.5209 cm^3
• 极化性: 52.806503 Å^3
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.35
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 7