(2,3-dihydro-1-benzofuran-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 690220
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN3O2/c1-24(12-16-10-15-7-3-5-9-18(15)25-16)13-20-22-19(23-26-20)11-14-6-2-4-8-17(14)21/h2-9,16H,10-13H2,1H3
• InChIKey: HUWXSBCDOWMXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.6
• 极化表面积: 51.39 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9450436
• LogD (pH = 7.4): 3.9885821
• Log P: 4.048332
• 摩尔折射率: 97.6385 cm^3
• 极化性: 36.656425 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6