(2S)-3-methyl-2-(2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)butanoic acid

• ChemBase编号: 210744
• 分子式: C28H28N2O7
• 平均质量: 504.53112
• 单一同位素质量: 504.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C28H28N2O7/c1-14(2)26(27(33)34)30-25(32)12-29-24(31)10-19-16(4)18-9-20-21(17-7-5-15(3)6-8-17)13-36-22(20)11-23(18)37-28(19)35/h5-9,11,13-14,26H,10,12H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t26-/m0/s1
• InChIKey: SHLGPEJVYTVBFP-SANMLTNESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266654
• PubChem CID: 1793938

理论计算性质

• Acid pKa: 3.8049898
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4707181
• LogD (pH = 7.4): -0.09199176
• Log P: 3.1680946
• 摩尔折射率: 134.5691 cm^3
• 极化性: 54.13091 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds