8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 198017
• 分子式: C29H29NO7
• 平均质量: 503.54306
• 单一同位素质量: 503.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)CCCCCNC(=O)OCc1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H29NO7/c1-19-25(15-14-23-22-13-12-21(34-2)17-24(22)28(32)37-27(19)23)36-26(31)11-7-4-8-16-30-29(33)35-18-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,17H,4,7-8,11,16,18H2,1-2H3,(H,30,33)
• InChIKey: DMUYZENUSRBQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164253927
• PubChem CID: 3828651

理论计算性质

• Acid pKa: 15.168627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5416307
• LogD (pH = 7.4): 5.5416307
• Log P: 5.5416307
• 摩尔折射率: 137.272 cm^3
• 极化性: 54.355537 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 12
• 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