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

• ChemBase编号: 668605
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1CCNC(=O)CC1c2c(CC1)cccc2)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H21N3O3/c1-22-11-15-19-17(23-20-15)8-9-18-16(21)10-13-7-6-12-4-2-3-5-14(12)13/h2-5,13H,6-11H2,1H3,(H,18,21)
• InChIKey: NGZFYRPOJITMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.145373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0063636
• LogD (pH = 7.4): 2.0063636
• Log P: 2.0063636
• 摩尔折射率: 86.806 cm^3
• 极化性: 32.7213 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.65
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7