methyl 4-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate

• ChemBase编号: 219083
• 分子式: C23H19NO6
• 平均质量: 405.40006
• 单一同位素质量: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H19NO6/c1-12-11-29-19-10-20-17(8-16(12)19)13(2)18(23(27)30-20)9-21(25)24-15-6-4-14(5-7-15)22(26)28-3/h4-8,10-11H,9H2,1-3H3,(H,24,25)
• InChIKey: MFKAMLZJRTVAQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate
• IUPAC传统名: methyl 4-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)benzoate

登记号

• PubChem SID: 164274993
• PubChem CID: 4968069

理论计算性质

• Acid pKa: 10.936827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7129536
• LogD (pH = 7.4): 3.712829
• Log P: 3.7129552
• 摩尔折射率: 110.639 cm^3
• 极化性: 42.577442 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 5
• 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