2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase编号: 205082
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC(C(=O)O)CCC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C
• InChI: InChI=1S/C19H23NO6/c1-5-6-13(18(22)23)20-16(21)9-12-11(3)17-14(25-4)7-10(2)8-15(17)26-19(12)24/h7-8,13H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: RPQIRDLZHBGTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC传统名: 2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164260992
• PubChem CID: 3790108

理论计算性质

• Acid pKa: 3.3042054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21008739
• LogD (pH = 7.4): -1.0362536
• Log P: 2.3889537
• 摩尔折射率: 94.3809 cm^3
• 极化性: 36.497288 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