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

• ChemBase编号: 721303
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nonc2C)CCC1)C(c1sccc1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C)NCc1nonc1C
• InChI: InChI=1S/C24H25N5O4S/c1-14-18(27-33-26-14)12-25-22(30)16-6-4-10-28(13-16)19-8-3-7-17-21(19)24(32)29(23(17)31)15(2)20-9-5-11-34-20/h3,5,7-9,11,15-16H,4,6,10,12-13H2,1-2H3,(H,25,30)
• InChIKey: GNPCIHFBVYFMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.074054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2509465
• LogD (pH = 7.4): 2.2509832
• Log P: 2.2509844
• 摩尔折射率: 128.5607 cm^3
• 极化性: 47.152164 Å^3
• 极化表面积: 108.64 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: 1
• Log P: 3.77
• LOG S: -5.4
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6