[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl)amine

• ChemBase编号: 770306
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: n1c(noc1C)CN(Cc1c(cc2c(c1)OCO2)Cl)C(C)C
• Canonical SMILES: CC(N(Cc1cc2OCOc2cc1Cl)Cc1noc(n1)C)C
• InChI: InChI=1S/C15H18ClN3O3/c1-9(2)19(7-15-17-10(3)22-18-15)6-11-4-13-14(5-12(11)16)21-8-20-13/h4-5,9H,6-8H2,1-3H3
• InChIKey: DCPHRKNRCLYSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl)amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](isopropyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0186968
• LogD (pH = 7.4): 3.1396277
• Log P: 3.1414094
• 摩尔折射率: 83.5199 cm^3
• 极化性: 31.925112 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.73
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5