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

• ChemBase编号: 595287
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c(onc1COc1ccccc1)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-15(16-8-9-18-19(12-16)26-11-10-25-18)24(2)13-21-22-20(23-28-21)14-27-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: SOPFNMDDFWJHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5117204
• LogD (pH = 7.4): 3.421365
• Log P: 3.462784
• 摩尔折射率: 105.1191 cm^3
• 极化性: 40.345833 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.57
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7