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

• ChemBase编号: 425274
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC(=C)C)CC)CC1)Cc1nonc1C
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C)CC(=C)C
• InChI: InChI=1S/C24H29N5O4/c1-5-27(13-15(2)3)22(30)17-9-11-28(12-10-17)20-8-6-7-18-21(20)24(32)29(23(18)31)14-19-16(4)25-33-26-19/h6-8,17H,2,5,9-14H2,1,3-4H3
• InChIKey: WMXANSZRXFRHSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5961212
• LogD (pH = 7.4): 1.5962411
• Log P: 1.5962427
• 摩尔折射率: 125.8834 cm^3
• 极化性: 45.980125 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: 2.76
• LOG S: -4.11
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6