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

• ChemBase编号: 200041
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C19H19NO6/c1-9-11(3)25-15-7-16-13(5-12(9)15)10(2)14(19(24)26-16)6-17(21)20(4)8-18(22)23/h5,7H,6,8H2,1-4H3,(H,22,23)
• InChIKey: RSULOWWWKRFJQU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255951
• PubChem CID: 1804807

理论计算性质

• Acid pKa: 3.372522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52069837
• LogD (pH = 7.4): -1.8165687
• Log P: 1.5931306
• 摩尔折射率: 93.1863 cm^3
• 极化性: 36.40534 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