(2S,3R)-3-methyl-2-[2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]pentanoic acid

• ChemBase编号: 204176
• 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)c1ccccc1)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C28H28N2O7/c1-4-15(2)26(27(33)34)30-25(32)13-29-24(31)11-19-16(3)18-10-20-21(17-8-6-5-7-9-17)14-36-22(20)12-23(18)37-28(19)35/h5-10,12,14-15,26H,4,11,13H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t15-,26+/m1/s1
• InChIKey: KQVQJEYMNYDMMF-WZQKQDCOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-methyl-2-[2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]pentanoic acid
• IUPAC传统名: (2S,3R)-3-methyl-2-[2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)acetamido]pentanoic acid

登记号

• PubChem SID: 164260086
• PubChem CID: 1768030

理论计算性质

• Acid pKa: 3.8737924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4682764
• LogD (pH = 7.4): -0.12769413
• Log P: 3.099242
• 摩尔折射率: 134.1289 cm^3
• 极化性: 54.208973 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 9
• 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