1-(diphenylmethyl)azetidin-3-yl 2-cyanoacetate

• ChemBase编号: 293761
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: O=C(OC1CN(C(c2ccccc2)c2ccccc2)C1)CC#N
• Canonical SMILES: N#CCC(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H18N2O2/c20-12-11-18(22)23-17-13-21(14-17)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,19H,11,13-14H2
• InChIKey: KSZGPBFUBSHVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)azetidin-3-yl 2-cyanoacetate
• IUPAC传统名: 1-(diphenylmethyl)azetidin-3-yl 2-cyanoacetate
• 别名: 1-Benzhydrylazetidin-3-yl 2-cyanoacetate

登记号

• CAS号: 116574-14-2
• PubChem SID: 180679292
• PubChem CID: 9972435

理论计算性质

• Acid pKa: 8.981321
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.556636
• LogD (pH = 7.4): 3.2536886
• Log P: 3.2883255
• 摩尔折射率: 87.3519 cm^3
• 极化性: 34.21356 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%