3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase编号: 195769
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CNC(=O)OC(C)(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6/c1-15-18-11-12-20(30-21(27)14-26-24(29)32-25(3,4)5)16(2)22(18)31-23(28)19(15)13-17-9-7-6-8-10-17/h6-12H,13-14H2,1-5H3,(H,26,29)
• InChIKey: AEVXNBBPAGPKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC传统名: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

登记号

• PubChem SID: 164251679
• PubChem CID: 1799336

理论计算性质

• Acid pKa: 12.963238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7453275
• LogD (pH = 7.4): 4.745326
• Log P: 4.7453275
• 摩尔折射率: 119.29 cm^3
• 极化性: 46.288105 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds