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

• ChemBase编号: 445744
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(onc1COc1ccccc1)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-23(12-17-11-15-7-5-6-10-18(15)25-17)13-20-21-19(22-26-20)14-24-16-8-3-2-4-9-16/h2-10,17H,11-14H2,1H3
• InChIKey: BQUVLCHOVOSYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.526429
• LogD (pH = 7.4): 3.5298243
• Log P: 3.5833838
• 摩尔折射率: 98.6623 cm^3
• 极化性: 37.744392 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.92
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7