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

• ChemBase编号: 669126
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(CC1COc2c(O1)cccc2)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-24(11-15-13-25-17-8-4-5-9-18(17)26-15)12-20-22-19(23-27-20)10-14-6-2-3-7-16(14)21/h2-9,15H,10-13H2,1H3
• InChIKey: LTFKMGOUDDKQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• 别名: 1-[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3479865
• LogD (pH = 7.4): 4.0416512
• Log P: 4.0640526
• 摩尔折射率: 103.4115 cm^3
• 极化性: 39.632427 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.38
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6