N-benzyl-N-methyl-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: 636217
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)C)CCC1)Cc1nonc1C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C26H27N5O4/c1-17-21(28-35-27-17)16-31-25(33)20-11-6-12-22(23(20)26(31)34)30-13-7-10-19(15-30)24(32)29(2)14-18-8-4-3-5-9-18/h3-6,8-9,11-12,19H,7,10,13-16H2,1-2H3
• InChIKey: GOXAIUALXNKQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-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-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-benzyl-N-methyl-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): 2.145166
• LogD (pH = 7.4): 2.1452036
• Log P: 2.145204
• 摩尔折射率: 132.1487 cm^3
• 极化性: 48.43096 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.45
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6