2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 620033
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: n1c(noc1CN(C(=O)CC1N(C2Cc3c(C2)cccc3)CCNC1=O)C)c1ccncc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1onc(n1)c1ccncc1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N6O3/c1-29(15-21-27-23(28-33-21)16-6-8-25-9-7-16)22(31)14-20-24(32)26-10-11-30(20)19-12-17-4-2-3-5-18(17)13-19/h2-9,19-20H,10-15H2,1H3,(H,26,32)
• InChIKey: DWJNCXHZWBHFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.925613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.04859015
• LogD (pH = 7.4): 1.3218839
• Log P: 1.4695743
• 摩尔折射率: 133.1248 cm^3
• 极化性: 47.01647 Å^3
• 极化表面积: 104.46 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.05
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6