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

• ChemBase编号: 205062
• 分子式: C30H25NO7
• 平均质量: 511.522
• 单一同位素质量: 511.16310215
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C30H25NO7/c1-16-21-13-23-26(37-17(2)28(23)19-6-4-3-5-7-19)15-25(21)38-30(36)22(16)14-27(33)31-24(29(34)35)12-18-8-10-20(32)11-9-18/h3-11,13,15,24,32H,12,14H2,1-2H3,(H,31,33)(H,34,35)/t24-/m0/s1
• InChIKey: RDWIBPWYCBFUIO-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260972
• PubChem CID: 1771793

理论计算性质

• Acid pKa: 3.3465264
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2861247
• LogD (pH = 7.4): 1.005581
• Log P: 4.4247837
• 摩尔折射率: 139.4784 cm^3
• 极化性: 55.749775 Å^3
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 7
• 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