4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 183859
• 分子式: C29H25NO6
• 平均质量: 483.5119
• 单一同位素质量: 483.16818753
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)Cc1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H25NO6/c31-27-24-13-7-12-22(24)23-15-14-21(17-26(23)36-27)35-28(32)25(16-19-8-3-1-4-9-19)30-29(33)34-18-20-10-5-2-6-11-20/h1-6,8-11,14-15,17,25H,7,12-13,16,18H2,(H,30,33)
• InChIKey: MDGKZKJBNXYBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164239769
• PubChem CID: 2839612

理论计算性质

• Acid pKa: 12.878456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.52998
• LogD (pH = 7.4): 5.5299788
• Log P: 5.52998
• 摩尔折射率: 132.2715 cm^3
• 极化性: 51.53189 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 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