2-[N-(carboxymethyl)-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid

• ChemBase编号: 200542
• 分子式: C18H19NO8
• 平均质量: 377.34536
• 单一同位素质量: 377.11106657
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)O
• InChI: InChI=1S/C18H19NO8/c1-9-11-3-5-13(20)10(2)17(11)27-18(26)12(9)4-6-14(21)19(7-15(22)23)8-16(24)25/h3,5,20H,4,6-8H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: BQEONIQGGBBGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(carboxymethyl)-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid
• IUPAC传统名: [N-(carboxymethyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]acetic acid

登记号

• PubChem SID: 164256452
• PubChem CID: 5932657

理论计算性质

• Acid pKa: 3.0215895
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.3973253
• LogD (pH = 7.4): -6.018988
• Log P: 0.8534325
• 摩尔折射率: 91.862 cm^3
• 极化性: 35.240044 Å^3
• 极化表面积: 141.44 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