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

• ChemBase编号: 417664
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc(on1)CN(CC1Oc2c(OC1)cccc2)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17N5O3/c1-22(9-12-11-23-14-4-2-3-5-15(14)24-12)10-16-20-17(21-25-16)13-8-18-6-7-19-13/h2-8,12H,9-11H2,1H3
• InChIKey: JQAAHNJHJDPIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.33361718
• LogD (pH = 7.4): 1.394096
• Log P: 1.4566656
• 摩尔折射率: 99.9857 cm^3
• 极化性: 34.918297 Å^3
• 极化表面积: 86.4 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: 8
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.18
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 5