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

• ChemBase编号: 651342
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: n1c(noc1CN(Cc1c(cc2c(c1)OCO2)Cl)C)C1CC1
• Canonical SMILES: CN(Cc1cc2OCOc2cc1Cl)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H16ClN3O3/c1-19(7-14-17-15(18-22-14)9-2-3-9)6-10-4-12-13(5-11(10)16)21-8-20-12/h4-5,9H,2-3,6-8H2,1H3
• InChIKey: SFIKSHDEZUIDEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8894343
• LogD (pH = 7.4): 3.0930037
• Log P: 3.096328
• 摩尔折射率: 81.7517 cm^3
• 极化性: 31.212105 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: 2.16
• LOG S: -2.38
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5