(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 740388
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(noc1CN(CC1Oc2c(C1)cccc2)C)c1ccccc1
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-22(12-16-11-15-9-5-6-10-17(15)23-16)13-18-20-19(21-24-18)14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3
• InChIKey: DXEMJNAEDHYQPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3671637
• LogD (pH = 7.4): 3.7740989
• Log P: 3.9385839
• 摩尔折射率: 103.4869 cm^3
• 极化性: 35.913654 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.13
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5