tert-butyl N-{5-[6-(benzyloxy)naphthalen-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl}carbamate

• ChemBase编号: 290062
• 分子式: C28H33NO5
• 平均质量: 463.56532
• 单一同位素质量: 463.23587316
• SMILES: O=C(OC(C)(C)C)NC1(c2ccc3cc(OCc4ccccc4)ccc3c2)COC(C)(C)OC1
• Canonical SMILES: O=C(NC1(COC(OC1)(C)C)c1ccc2c(c1)ccc(c2)OCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C28H33NO5/c1-26(2,3)34-25(30)29-28(18-32-27(4,5)33-19-28)23-13-11-22-16-24(14-12-21(22)15-23)31-17-20-9-7-6-8-10-20/h6-16H,17-19H2,1-5H3,(H,29,30)
• InChIKey: FYMQDFOUHONGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{5-[6-(benzyloxy)naphthalen-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl}carbamate
• IUPAC传统名: tert-butyl N-{5-[6-(benzyloxy)naphthalen-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl}carbamate
• 别名: tert-Butyl (5-(6-(benzyloxy)naphthalen-2-yl)-2,2-dimethyl-1,3-dioxan-5-yl)carbamate

登记号

• CAS号: 1225347-14-7
• PubChem SID: 180675593
• PubChem CID: 67424008

理论计算性质

• Acid pKa: 13.429184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4531465
• LogD (pH = 7.4): 5.4531465
• Log P: 5.4531465
• 摩尔折射率: 131.2818 cm^3
• 极化性: 52.752567 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%