4-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

• ChemBase编号: 204255
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCCC(=O)O)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2cccc1)NCCCC(=O)O
• InChI: InChI=1S/C20H19NO6/c1-12-16(26-11-17(22)21-10-4-7-18(23)24)9-8-14-13-5-2-3-6-15(13)20(25)27-19(12)14/h2-3,5-6,8-9H,4,7,10-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: FLDGRSPDQHYHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid
• IUPAC传统名: 4-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

登记号

• PubChem SID: 164260165
• PubChem CID: 1768260

理论计算性质

• Acid pKa: 3.813828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4906106
• LogD (pH = 7.4): -1.076526
• Log P: 2.1794515
• 摩尔折射率: 96.786 cm^3
• 极化性: 38.33297 Å^3
• 极化表面积: 101.93 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