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

• ChemBase编号: 751294
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CC)CCC1)Cc1nonc1C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C)Cc1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-3-30(15-19-9-5-4-6-10-19)25(33)20-11-8-14-31(16-20)23-13-7-12-21-24(23)27(35)32(26(21)34)17-22-18(2)28-36-29-22/h4-7,9-10,12-13,20H,3,8,11,14-17H2,1-2H3
• InChIKey: HEJGKAPCCYDATF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5019739
• LogD (pH = 7.4): 2.5020115
• Log P: 2.502012
• 摩尔折射率: 136.8973 cm^3
• 极化性: 50.265373 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.0
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6