3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 196520
• 分子式: C28H25NO6
• 平均质量: 471.5012
• 单一同位素质量: 471.16818753
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)CNC(=O)OCc1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(NCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-18-13-23(34-25(30)16-29-28(32)33-17-21-11-7-4-8-12-21)26-19(2)22(27(31)35-24(26)14-18)15-20-9-5-3-6-10-20/h3-14H,15-17H2,1-2H3,(H,29,32)
• InChIKey: ZCMRPGKTVKIIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164252430
• PubChem CID: 1801069

理论计算性质

• Acid pKa: 13.013199
• 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: 50.343353 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