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

• ChemBase编号: 195776
• 分子式: C26H31NO7
• 平均质量: 469.52684
• 单一同位素质量: 469.21005234
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)CCCCCNC(=O)OC(C)(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H31NO7/c1-16-21(32-22(28)9-7-6-8-14-27-25(30)34-26(2,3)4)13-12-19-18-11-10-17(31-5)15-20(18)24(29)33-23(16)19/h10-13,15H,6-9,14H2,1-5H3,(H,27,30)
• InChIKey: RYADRDRTMGRZKZ-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-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

登记号

• PubChem SID: 164251686
• PubChem CID: 1799353

理论计算性质

• Acid pKa: 15.202159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8711176
• LogD (pH = 7.4): 4.871117
• Log P: 4.8711176
• 摩尔折射率: 126.465 cm^3
• 极化性: 50.297283 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 11
• 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