4-({2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 207550
• 分子式: C28H26FNO6
• 平均质量: 491.5075432
• 单一同位素质量: 491.17441578
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H26FNO6/c1-15-20-10-22-23(17-6-8-19(29)9-7-17)14-35-24(22)12-25(20)36-28(34)21(15)11-26(31)30-13-16-2-4-18(5-3-16)27(32)33/h6-10,12,14,16,18H,2-5,11,13H2,1H3,(H,30,31)(H,32,33)/t16?,18-
• InChIKey: MZOFHMDQTFOWGC-NREYKIJXSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-({2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164263460
• PubChem CID: 1780079

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.237102
• LogD (pH = 7.4): 1.471519
• Log P: 4.305444
• 摩尔折射率: 129.3516 cm^3
• 极化性: 51.92637 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