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

• ChemBase编号: 201380
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CC(=O)O)C)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CCC(=O)N(CC(=O)O)C)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C20H21NO6/c1-10-9-26-18-12(3)19-15(7-14(10)18)11(2)13(20(25)27-19)5-6-16(22)21(4)8-17(23)24/h7,9H,5-6,8H2,1-4H3,(H,23,24)
• InChIKey: YVWOPXHSROFORA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257290
• PubChem CID: 1759730

理论计算性质

• Acid pKa: 3.418273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2814458
• LogD (pH = 7.4): -1.046671
• Log P: 2.3515592
• 摩尔折射率: 97.6788 cm^3
• 极化性: 38.242477 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