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

• ChemBase编号: 861515
• 分子式: C28H27N5O4S
• 平均质量: 529.61008
• 单一同位素质量: 529.17837537
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2nnc(o2)C)C)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C28H27N5O4S/c1-17-29-30-24(37-17)16-31(2)26(34)19-8-6-12-32(14-19)22-10-5-9-21-25(22)28(36)33(27(21)35)15-20-13-18-7-3-4-11-23(18)38-20/h3-5,7,9-11,13,19H,6,8,12,14-16H2,1-2H3
• InChIKey: XTBDJCGIMBTSFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5296135
• LogD (pH = 7.4): 2.5296514
• Log P: 2.5296519
• 摩尔折射率: 145.5263 cm^3
• 极化性: 54.57603 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.91
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6