[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine

• ChemBase编号: 324996
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: c1(onc(c1)CC)CN(Cc1c(cc2c(c1)OCO2)Cl)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C15H17ClN2O3/c1-3-11-5-12(21-17-11)8-18(2)7-10-4-14-15(6-13(10)16)20-9-19-14/h4-6H,3,7-9H2,1-2H3
• InChIKey: UPVRXUSUTSUONM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1308243
• LogD (pH = 7.4): 2.950591
• Log P: 2.9828465
• 摩尔折射率: 80.3229 cm^3
• 极化性: 30.928751 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.9
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5