3-(4-chlorophenyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanamido}propanoic acid

• ChemBase编号: 211839
• 分子式: C27H29ClN2O7
• 平均质量: 528.98136
• 单一同位素质量: 528.16632896
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCC(C(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C27H29ClN2O7/c1-5-20(25(32)30-21(26(33)34)12-16-6-8-17(28)9-7-16)29-23(31)13-19-14(2)18-10-11-22(36-4)15(3)24(18)37-27(19)35/h6-11,20-21H,5,12-13H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)
• InChIKey: UOBJQMIMYDLHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanamido}propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]butanamido}propanoic acid

登记号

• PubChem SID: 164267749
• PubChem CID: 4839224

理论计算性质

• Acid pKa: 3.8081524
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9739143
• LogD (pH = 7.4): 0.40960723
• Log P: 3.6682372
• 摩尔折射率: 136.5011 cm^3
• 极化性: 52.873116 Å^3
• 极化表面积: 131.03 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