4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase编号: 197232
• 分子式: C27H31NO6
• 平均质量: 465.53814
• 单一同位素质量: 465.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H31NO6/c1-4-6-13-20-16-24(29)34-25-18(3)23(15-14-21(20)25)33-26(30)22(10-5-2)28-27(31)32-17-19-11-8-7-9-12-19/h7-9,11-12,14-16,22H,4-6,10,13,17H2,1-3H3,(H,28,31)
• InChIKey: GYPLRAJBCJYQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC传统名: 4-butyl-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

登记号

• PubChem SID: 164253142
• PubChem CID: 3829172

理论计算性质

• Acid pKa: 12.99764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.311479
• LogD (pH = 7.4): 6.311478
• Log P: 6.311479
• 摩尔折射率: 128.4658 cm^3
• 极化性: 49.96192 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 12
• 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