4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 197633
• 分子式: C28H33NO6
• 平均质量: 479.56472
• 单一同位素质量: 479.23078778
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)CCCC)C)CCCC
• Canonical SMILES: CCCCC(C(=O)Oc1cc(C)cc2c1c(CCCC)cc(=O)o2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H33NO6/c1-4-6-13-21-17-25(30)34-23-15-19(3)16-24(26(21)23)35-27(31)22(14-7-5-2)29-28(32)33-18-20-11-9-8-10-12-20/h8-12,15-17,22H,4-7,13-14,18H2,1-3H3,(H,29,32)
• InChIKey: MAXWSXGBXBHWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253543
• PubChem CID: 3757562

理论计算性质

• Acid pKa: 13.13176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.7560477
• LogD (pH = 7.4): 6.756047
• Log P: 6.7560477
• 摩尔折射率: 133.0668 cm^3
• 极化性: 51.80126 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