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

• ChemBase编号: 211588
• 分子式: C29H30N2O7
• 平均质量: 518.5577
• 单一同位素质量: 518.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)NCCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H30N2O7/c1-16-18(3)37-23-15-24-22(14-21(16)23)17(2)20(29(36)38-24)11-12-25(32)31-27(19-8-5-4-6-9-19)28(35)30-13-7-10-26(33)34/h4-6,8-9,14-15,27H,7,10-13H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/t27-/m1/s1
• InChIKey: ACJVKFIPIKZLHG-HHHXNRCGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267498
• PubChem CID: 16403952

理论计算性质

• Acid pKa: 4.0619426
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7207302
• LogD (pH = 7.4): 0.048356473
• Log P: 3.1708434
• 摩尔折射率: 139.5064 cm^3
• 极化性: 54.551506 Å^3
• 极化表面积: 134.94 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