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

• ChemBase编号: 197683
• 分子式: C30H29NO6
• 平均质量: 499.55436
• 单一同位素质量: 499.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C30H29NO6/c1-3-4-13-23-18-26(32)36-24-16-20(2)17-25(27(23)24)37-29(33)28(22-14-9-6-10-15-22)31-30(34)35-19-21-11-7-5-8-12-21/h5-12,14-18,28H,3-4,13,19H2,1-2H3,(H,31,34)
• InChIKey: QUMXCUYIGMJYJQ-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}-2-phenylacetate
• IUPAC传统名: 4-butyl-7-methyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164253593
• PubChem CID: 3540167

理论计算性质

• Acid pKa: 12.8790245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.712053
• LogD (pH = 7.4): 6.712052
• Log P: 6.712053
• 摩尔折射率: 139.2048 cm^3
• 极化性: 54.02066 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