methyl 2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetate

• ChemBase编号: 224187
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H23NO6/c1-10-13(4)27-19-12(3)20-16(8-15(10)19)11(2)14(21(25)28-20)6-7-17(23)22-9-18(24)26-5/h8H,6-7,9H2,1-5H3,(H,22,23)
• InChIKey: VBWHXZIFKDKBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetate
• IUPAC传统名: methyl 2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetate

登记号

• PubChem SID: 164280097
• PubChem CID: 51052172

理论计算性质

• Acid pKa: 12.118371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4733384
• LogD (pH = 7.4): 2.4733312
• Log P: 2.4733386
• 摩尔折射率: 102.7009 cm^3
• 极化性: 40.249844 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 6
• 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