(2H-1,3-benzodioxol-5-ylmethyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 311006
• 分子式: C19H17NO2
• 平均质量: 291.34378
• 单一同位素质量: 291.12592879
• SMILES: c12c(OCO1)ccc(c2)CNCc1c2c(ccc1)cccc2
• Canonical SMILES: C1Oc2c(O1)ccc(c2)CNCc1cccc2c1cccc2
• InChI: InChI=1S/C19H17NO2/c1-2-7-17-15(4-1)5-3-6-16(17)12-20-11-14-8-9-18-19(10-14)22-13-21-18/h1-10,20H,11-13H2
• InChIKey: RSIPHLXVRPEPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(naphthalen-1-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)(1-naphthylmethyl)amine

登记号

• CAS号: 352436-18-1
• MDL号: MFCD01469281

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7764227
• LogD (pH = 7.4): 2.1464446
• Log P: 3.868778
• 摩尔折射率: 86.1357 cm^3
• 极化性: 35.169685 Å^3
• 极化表面积: 30.49 Å^2