[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 593266
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1C)CN(Cc1c(cc2c(c1)CCC2)OCC)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-4-21-16-9-14-7-5-6-13(14)8-15(16)10-20(3)11-17-18-12(2)22-19-17/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: SULZAKNTIDZLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0483572
• LogD (pH = 7.4): 3.2300758
• Log P: 3.2329628
• 摩尔折射率: 87.8738 cm^3
• 极化性: 32.838764 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6