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

• ChemBase编号: 199952
• 分子式: C26H24ClNO6
• 平均质量: 481.92486
• 单一同位素质量: 481.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C26H24ClNO6/c1-13-15(3)33-22-12-23-20(11-19(13)22)14(2)18(26(32)34-23)8-9-24(29)28-21(25(30)31)10-16-4-6-17(27)7-5-16/h4-7,11-12,21H,8-10H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: FCVGSSQJVBWFDL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255862
• PubChem CID: 3700430

理论计算性质

• Acid pKa: 3.5099974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6610777
• LogD (pH = 7.4): 1.2707773
• Log P: 4.6431584
• 摩尔折射率: 126.8083 cm^3
• 极化性: 49.690247 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds