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

• ChemBase编号: 698200
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c(noc1CC(C)C)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)8-17-18-16(19-21-17)11-20(3)15-9-13-6-4-5-7-14(13)10-15/h4-7,12,15H,8-11H2,1-3H3
• InChIKey: IABDBUOCJMKSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• 别名: 2,3-dihydro-1H-inden-2-yl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5761049
• LogD (pH = 7.4): 3.781045
• Log P: 3.8738813
• 摩尔折射率: 85.2921 cm^3
• 极化性: 32.1638 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.87
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5