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

• ChemBase编号: 709708
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(noc1CC(C)C)CN(Cc1cc2c(OCC2)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H25N3O2/c1-4-21(12-17-19-18(23-20-17)9-13(2)3)11-14-5-6-16-15(10-14)7-8-22-16/h5-6,10,13H,4,7-9,11-12H2,1-3H3
• InChIKey: LDRXMMXWGWABAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1071973
• LogD (pH = 7.4): 3.6772563
• Log P: 3.6925712
• 摩尔折射率: 92.0787 cm^3
• 极化性: 34.755997 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 3.4
• LOG S: -3.4
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7