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

• ChemBase编号: 215776
• 分子式: C27H26N2O7
• 平均质量: 490.50454
• 单一同位素质量: 490.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)NCCCC(=O)O)C
• Canonical SMILES: C[C@@H](C(=O)NCCCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H26N2O7/c1-15-18-11-20-21(17-7-4-3-5-8-17)14-35-22(20)13-23(18)36-27(34)19(15)12-24(30)29-16(2)26(33)28-10-6-9-25(31)32/h3-5,7-8,11,13-14,16H,6,9-10,12H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t16-/m0/s1
• InChIKey: WUNFBUZNJCZDJI-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271686
• PubChem CID: 16406329

理论计算性质

• Acid pKa: 4.1789412
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.95421624
• LogD (pH = 7.4): -0.75482666
• Log P: 2.2928522
• 摩尔折射率: 129.9867 cm^3
• 极化性: 52.368896 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds