8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase编号: 196667
• 分子式: C25H29NO7
• 平均质量: 455.50026
• 单一同位素质量: 455.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CCC)ccc(c3)OC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29NO7/c1-7-8-19(26-24(29)33-25(3,4)5)23(28)31-20-12-11-17-16-10-9-15(30-6)13-18(16)22(27)32-21(17)14(20)2/h9-13,19H,7-8H2,1-6H3,(H,26,29)
• InChIKey: ZPFDOMWVRJQJKA-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 2-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

登记号

• PubChem SID: 164252577
• PubChem CID: 3809920

理论计算性质

• Acid pKa: 12.961766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9921613
• LogD (pH = 7.4): 4.9921603
• Log P: 4.9921613
• 摩尔折射率: 121.4275 cm^3
• 极化性: 48.458557 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 9
• 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