4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-(phenylformamido)acetate

• ChemBase编号: 182126
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CNC(=O)c1ccccc1)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H21NO5/c1-3-7-18-14(2)17-11-10-16(12-19(17)28-22(18)26)27-20(24)13-23-21(25)15-8-5-4-6-9-15/h4-6,8-12H,3,7,13H2,1-2H3,(H,23,25)
• InChIKey: NVVUQKBBCMIUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-(phenylformamido)acetate
• IUPAC传统名: 4-methyl-2-oxo-3-propylchromen-7-yl 2-(phenylformamido)acetate

登记号

• PubChem SID: 164238036
• PubChem CID: 982188

理论计算性质

• Acid pKa: 14.934126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7235942
• LogD (pH = 7.4): 3.7235942
• Log P: 3.7235942
• 摩尔折射率: 103.9961 cm^3
• 极化性: 39.92602 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 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