3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 196237
• 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)CCCCCNC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-22-26-17-16-25(20-28(26)38-30(34)27(22)19-23-11-5-2-6-12-23)37-29(33)15-9-4-10-18-32-31(35)36-21-24-13-7-3-8-14-24/h2-3,5-8,11-14,16-17,20H,4,9-10,15,18-19,21H2,1H3,(H,32,35)
• InChIKey: DUHGKWRHNFJXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 3-benzyl-4-methyl-2-oxochromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164252147
• PubChem CID: 4313248

理论计算性质

• Acid pKa: 15.217985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.3172307
• LogD (pH = 7.4): 6.3172307
• Log P: 6.3172307
• 摩尔折射率: 143.7122 cm^3
• 极化性: 55.939648 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 13
• 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