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

• ChemBase编号: 200601
• 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)CCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C19H19NO6/c1-9-11(3)25-15-7-16-14(6-13(9)15)10(2)12(19(24)26-16)4-5-17(21)20-8-18(22)23/h6-7H,4-5,8H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: YCPRQBGISSWVDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256511
• PubChem CID: 1758312

理论计算性质

• Acid pKa: 3.3070993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3621129
• LogD (pH = 7.4): -1.6105686
• Log P: 1.8140231
• 摩尔折射率: 92.8906 cm^3
• 极化性: 36.405403 Å^3
• 极化表面积: 105.84 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