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

• ChemBase编号: 204909
• 分子式: C28H28ClNO6
• 平均质量: 509.97802
• 单一同位素质量: 509.1605153
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(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)occ1C(C)(C)C
• InChI: InChI=1S/C28H28ClNO6/c1-15-18(9-10-25(31)30-22(26(32)33)11-16-5-7-17(29)8-6-16)27(34)36-24-13-23-20(12-19(15)24)21(14-35-23)28(2,3)4/h5-8,12-14,22H,9-11H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: NVOIYJCBMDEPKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260819
• PubChem CID: 4300185

理论计算性质

• Acid pKa: 3.509072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4922621
• LogD (pH = 7.4): 2.1025705
• Log P: 5.475232
• 摩尔折射率: 135.2833 cm^3
• 极化性: 53.43988 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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