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

• ChemBase编号: 224107
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C19H19NO6/c1-9-8-25-17-11(3)18-13(5-12(9)17)10(2)14(19(23)26-18)6-15(21)20-7-16(22)24-4/h5,8H,6-7H2,1-4H3,(H,20,21)
• InChIKey: ZBEJJNBXRFTBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280017
• PubChem CID: 51052096

理论计算性质

• Acid pKa: 12.144744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8292085
• LogD (pH = 7.4): 1.8292017
• Log P: 1.8292086
• 摩尔折射率: 92.9502 cm^3
• 极化性: 36.654766 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