4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 196222
• 分子式: C31H31NO7
• 平均质量: 529.58034
• 单一同位素质量: 529.21005234
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO7/c1-21-27(17-16-25-26(19-29(34)39-30(21)25)23-12-14-24(36-2)15-13-23)38-28(33)11-7-4-8-18-32-31(35)37-20-22-9-5-3-6-10-22/h3,5-6,9-10,12-17,19H,4,7-8,11,18,20H2,1-2H3,(H,32,35)
• InChIKey: JKEZXWBXNPATRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164252132
• PubChem CID: 3487589

理论计算性质

• Acid pKa: 15.169144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.8328614
• LogD (pH = 7.4): 5.8328614
• Log P: 5.8328614
• 摩尔折射率: 155.4342 cm^3
• 极化性: 56.539284 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 13
• 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