3-(4-chlorophenyl)-2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanamido]propanoic acid

• ChemBase编号: 215634
• 分子式: C31H33ClN2O7
• 平均质量: 581.05592
• 单一同位素质量: 580.19762909
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CCC
• Canonical SMILES: CCCC(C(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C31H33ClN2O7/c1-5-6-24(29(36)34-25(30(37)38)13-19-7-9-20(32)10-8-19)33-28(35)12-11-21-17(3)23-14-22-16(2)18(4)40-26(22)15-27(23)41-31(21)39/h7-10,14-15,24-25H,5-6,11-13H2,1-4H3,(H,33,35)(H,34,36)(H,37,38)
• InChIKey: AUAHOUCIARCAHB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271544
• PubChem CID: 16406203

理论计算性质

• Acid pKa: 3.9295263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4964705
• LogD (pH = 7.4): 1.8756299
• Log P: 5.0737305
• 摩尔折射率: 153.2307 cm^3
• 极化性: 60.11909 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 11
• 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