2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-4-methanesulfinylbutanoic acid

• ChemBase编号: 202830
• 分子式: C18H21NO7S
• 平均质量: 395.42684
• 单一同位素质量: 395.10387302
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)O)CCS(=O)C
• Canonical SMILES: O=C(NC(C(=O)O)CCS(=O)C)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H21NO7S/c1-10-12-4-3-11(20)9-15(12)26-18(24)13(10)5-6-16(21)19-14(17(22)23)7-8-27(2)25/h3-4,9,14,20H,5-8H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: DWPUIEYFTQKIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-4-methanesulfinylbutanoic acid
• IUPAC传统名: 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]-4-methanesulfinylbutanoic acid

登记号

• PubChem SID: 164258740
• PubChem CID: 6293147

理论计算性质

• Acid pKa: 3.2675583
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7328608
• LogD (pH = 7.4): -4.1010847
• Log P: -0.5169336
• 摩尔折射率: 99.1788 cm^3
• 极化性: 38.34082 Å^3
• 极化表面积: 130.0 Å^2
• 可自由旋转的化学键: 8
• 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