2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetic acid

• ChemBase编号: 206577
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C21H23NO6/c1-10-12-6-14-15(21(3,4)5)9-27-18(14)11(2)19(12)28-20(26)13(10)7-16(23)22-8-17(24)25/h6,9H,7-8H2,1-5H3,(H,22,23)(H,24,25)
• InChIKey: MUAVPUGXKFDWHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262487
• PubChem CID: 1776022

理论计算性质

• Acid pKa: 3.2944345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5268126
• LogD (pH = 7.4): -0.71232414
• Log P: 2.7149494
• 摩尔折射率: 101.8058 cm^3
• 极化性: 40.076454 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