N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 353998
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)Nc2cc3c(cc2)CCC3)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H26N4O3/c1-26-12-10-18-22-19(27-23-18)17-7-2-3-11-24(17)20(25)21-16-9-8-14-5-4-6-15(14)13-16/h8-9,13,17H,2-7,10-12H2,1H3,(H,21,25)
• InChIKey: POLLBUJNTWLEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.661388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6093113
• LogD (pH = 7.4): 3.609311
• Log P: 3.6093113
• 摩尔折射率: 104.4925 cm^3
• 极化性: 38.49322 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5