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

• ChemBase编号: 564399
• 分子式: C28H25N5O4S
• 平均质量: 527.5942
• 单一同位素质量: 527.16272531
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2oc(nn2)c2ccccc2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C28H25N5O4S/c34-25(29-15-23-30-31-26(37-23)18-7-2-1-3-8-18)19-9-5-13-32(16-19)22-12-4-11-21-24(22)28(36)33(27(21)35)17-20-10-6-14-38-20/h1-4,6-8,10-12,14,19H,5,9,13,15-17H2,(H,29,34)
• InChIKey: UGGRTWUEMHKSNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.516393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.11206
• LogD (pH = 7.4): 3.112095
• Log P: 3.1120985
• 摩尔折射率: 155.0562 cm^3
• 极化性: 53.751236 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.97
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7