3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 196370
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CCCCCNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C26H29NO6/c1-17-14-21(24-18(2)19(3)25(29)33-22(24)15-17)32-23(28)12-8-5-9-13-27-26(30)31-16-20-10-6-4-7-11-20/h4,6-7,10-11,14-15H,5,8-9,12-13,16H2,1-3H3,(H,27,30)
• InChIKey: UKQXPGWLOJLFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164252280
• PubChem CID: 1800711

理论计算性质

• Acid pKa: 15.190164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2522793
• LogD (pH = 7.4): 5.2522793
• Log P: 5.2522793
• 摩尔折射率: 124.0574 cm^3
• 极化性: 48.123283 Å^3
• 极化表面积: 90.93 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