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

• ChemBase编号: 345235
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc(on1)CN(C(c1cc2c(OCCO2)cc1)C)C)c1nccnc1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C18H19N5O3/c1-12(13-3-4-15-16(9-13)25-8-7-24-15)23(2)11-17-21-18(22-26-17)14-10-19-5-6-20-14/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: RNCSUZCOARVRQI-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-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2768622
• LogD (pH = 7.4): 1.6061702
• Log P: 1.7375631
• 摩尔折射率: 105.2579 cm^3
• 极化性: 36.749557 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: 1.26
• LOG S: -1.27
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 5