2-{1-[(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexyl}acetic acid

• ChemBase编号: 217371
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC1(CC(=O)O)CCCCC1)C)c(co3)C)C
• Canonical SMILES: OC(=O)CC1(CCCCC1)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C25H29NO6/c1-14-9-18-22(23-21(14)15(2)12-31-23)16(3)17(24(30)32-18)10-19(27)26-13-25(11-20(28)29)7-5-4-6-8-25/h9,12H,4-8,10-11,13H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: OGZDROMBLLTYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexyl}acetic acid
• IUPAC传统名: {1-[(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexyl}acetic acid

登记号

• PubChem SID: 164273281
• PubChem CID: 16407423

理论计算性质

• Acid pKa: 4.063582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3733962
• LogD (pH = 7.4): 0.700466
• Log P: 3.8219423
• 摩尔折射率: 118.506 cm^3
• 极化性: 46.704594 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