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

• ChemBase编号: 215231
• 分子式: C29H30N2O8
• 平均质量: 534.5571
• 单一同位素质量: 534.20021593
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](c1ccc(cc1)O)C(=O)NCCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H30N2O8/c1-15-17(3)38-23-14-24-22(13-21(15)23)16(2)20(29(37)39-24)10-11-25(33)31-27(18-6-8-19(32)9-7-18)28(36)30-12-4-5-26(34)35/h6-9,13-14,27,32H,4-5,10-12H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)/t27-/m1/s1
• InChIKey: HLRMXHZNVYJYMM-HHHXNRCGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271141
• PubChem CID: 16405850

理论计算性质

• Acid pKa: 3.9800243
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.3385608
• LogD (pH = 7.4): -0.30675796
• Log P: 2.8672779
• 摩尔折射率: 141.4873 cm^3
• 极化性: 55.178085 Å^3
• 极化表面积: 155.17 Å^2
• 可自由旋转的化学键: 10
• 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