2-{1-[(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexyl}acetic acid

• ChemBase编号: 217267
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1(CC(=O)O)CCCCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C25H29NO6/c1-14-12-31-22-16(3)23-18(9-17(14)22)15(2)19(24(30)32-23)10-20(27)26-13-25(11-21(28)29)7-5-4-6-8-25/h9,12H,4-8,10-11,13H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: MHFUZUWVKIAZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexyl}acetic acid
• IUPAC传统名: {1-[(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexyl}acetic acid

登记号

• PubChem SID: 164273177
• PubChem CID: 16407354

理论计算性质

• Acid pKa: 4.1054893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4134328
• LogD (pH = 7.4): 0.7264591
• Log P: 3.8219423
• 摩尔折射率: 118.506 cm^3
• 极化性: 46.704025 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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