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

• ChemBase编号: 461392
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC=C)CC=C)CCC1)Cc1nonc1C
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C)CC=C
• InChI: InChI=1S/C24H27N5O4/c1-4-11-27(12-5-2)22(30)17-8-7-13-28(14-17)20-10-6-9-18-21(20)24(32)29(23(18)31)15-19-16(3)25-33-26-19/h4-6,9-10,17H,1-2,7-8,11-15H2,3H3
• InChIKey: JSMFADZAGUFSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-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): 1.8831915
• LogD (pH = 7.4): 1.8832302
• Log P: 1.8832307
• 摩尔折射率: 125.8615 cm^3
• 极化性: 45.733074 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.66
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 8