4-[2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)ethyl]phenyl acetate

• ChemBase编号: 219653
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1ccc(OC(=O)C)cc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)NCCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C27H29NO6/c1-17(2)16-32-22-9-10-23-18(3)24(27(31)34-25(23)15-22)11-12-26(30)28-14-13-20-5-7-21(8-6-20)33-19(4)29/h5-10,15H,1,11-14,16H2,2-4H3,(H,28,30)
• InChIKey: RFSLXDPBIYSIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)ethyl]phenyl acetate
• IUPAC传统名: 4-[2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)ethyl]phenyl acetate

登记号

• PubChem SID: 164275563
• PubChem CID: 16409544

理论计算性质

• Acid pKa: 15.093146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9012682
• LogD (pH = 7.4): 3.9012687
• Log P: 3.901269
• 摩尔折射率: 128.1819 cm^3
• 极化性: 49.77917 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds