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

• ChemBase编号: 210253
• 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(c2)c(co1)C)C)CCC(=O)N(CC(=O)O)C
• Canonical SMILES: Cc1c(CCC(=O)N(CC(=O)O)C)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C19H19NO6/c1-10-9-25-15-7-16-14(6-13(10)15)11(2)12(19(24)26-16)4-5-17(21)20(3)8-18(22)23/h6-7,9H,4-5,8H2,1-3H3,(H,22,23)
• InChIKey: MCCZZFKAFHKYRW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266163
• PubChem CID: 1790767

理论计算性质

• Acid pKa: 3.399504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24993439
• LogD (pH = 7.4): -1.5649095
• Log P: 1.8381379
• 摩尔折射率: 92.6376 cm^3
• 极化性: 36.481335 Å^3
• 极化表面积: 97.05 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