3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 196744
• 分子式: C31H31NO6
• 平均质量: 513.58094
• 单一同位素质量: 513.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCCC)Cc1ccccc1
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-3-4-15-27(32-31(35)36-20-23-13-9-6-10-14-23)30(34)37-24-16-17-25-21(2)26(29(33)38-28(25)19-24)18-22-11-7-5-8-12-22/h5-14,16-17,19,27H,3-4,15,18,20H2,1-2H3,(H,32,35)
• InChIKey: NWAYVLYMCWQMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 3-benzyl-4-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164252654
• PubChem CID: 4437187

理论计算性质

• Acid pKa: 12.967967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.8828435
• LogD (pH = 7.4): 6.882842
• Log P: 6.8828435
• 摩尔折射率: 143.2757 cm^3
• 极化性: 55.93949 Å^3
• 极化表面积: 90.93 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