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

• ChemBase编号: 196738
• 分子式: C28H25NO6
• 平均质量: 471.5012
• 单一同位素质量: 471.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CNC(=O)OCc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(NCC(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-18-22-13-14-24(34-25(30)16-29-28(32)33-17-21-11-7-4-8-12-21)19(2)26(22)35-27(31)23(18)15-20-9-5-3-6-10-20/h3-14H,15-17H2,1-2H3,(H,29,32)
• InChIKey: MKAIWZQPEYASTF-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-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164252648
• PubChem CID: 1749498

理论计算性质

• Acid pKa: 12.939506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4158406
• LogD (pH = 7.4): 5.4158397
• Log P: 5.4158406
• 摩尔折射率: 130.097 cm^3
• 极化性: 50.34329 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds