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

• ChemBase编号: 200167
• 分子式: C29H22ClNO6
• 平均质量: 515.94108
• 单一同位素质量: 515.11356511
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C29H22ClNO6/c1-16-20-12-22-23(18-5-3-2-4-6-18)15-36-25(22)14-26(20)37-29(35)21(16)13-27(32)31-24(28(33)34)11-17-7-9-19(30)10-8-17/h2-10,12,14-15,24H,11,13H2,1H3,(H,31,32)(H,33,34)
• InChIKey: YCAQXHKCYJANEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256077
• PubChem CID: 4417255

理论计算性质

• Acid pKa: 3.4917848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.13326
• LogD (pH = 7.4): 1.7550097
• Log P: 5.1328325
• 摩尔折射率: 137.1526 cm^3
• 极化性: 55.24389 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds