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

• ChemBase编号: 198433
• 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)N(CC(=O)O)C)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CC(=O)N(CC(=O)O)C)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C19H19NO6/c1-9-8-25-17-11(3)18-13(5-12(9)17)10(2)14(19(24)26-18)6-15(21)20(4)7-16(22)23/h5,8H,6-7H2,1-4H3,(H,22,23)
• InChIKey: GTKGPARLZOTDTP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254343
• PubChem CID: 1802365

理论计算性质

• Acid pKa: 3.384396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.195499
• LogD (pH = 7.4): -1.4998169
• Log P: 1.9069906
• 摩尔折射率: 93.0778 cm^3
• 极化性: 36.40791 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 4
• 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