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

• ChemBase编号: 198058
• 分子式: C30H29NO7
• 平均质量: 515.55376
• 单一同位素质量: 515.19440227
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO7/c1-4-8-25(31-30(34)36-18-20-9-6-5-7-10-20)29(33)37-26-16-15-23-24(17-27(32)38-28(23)19(26)2)21-11-13-22(35-3)14-12-21/h5-7,9-17,25H,4,8,18H2,1-3H3,(H,31,34)
• InChIKey: FHGGXBQPSOOIJD-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 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

登记号

• PubChem SID: 164253968
• PubChem CID: 3727039

理论计算性质

• Acid pKa: 12.917325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.9539056
• LogD (pH = 7.4): 5.9539046
• Log P: 5.9539056
• 摩尔折射率: 150.3967 cm^3
• 极化性: 54.700054 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds