(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 716150
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1CC(C)C)CN(Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CN(Cc1noc(n1)CC(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H23N3O3/c1-12(2)8-17-18-16(19-23-17)11-20(3)10-13-4-5-14-15(9-13)22-7-6-21-14/h4-5,9,12H,6-8,10-11H2,1-3H3
• InChIKey: LUPKFEXKTUHVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6495376
• LogD (pH = 7.4): 2.936084
• Log P: 2.9412901
• 摩尔折射率: 88.5147 cm^3
• 极化性: 33.68438 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.85
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6