(2S)-2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylbutanoic acid

• ChemBase编号: 206847
• 分子式: C18H20ClNO6
• 平均质量: 381.8075
• 单一同位素质量: 381.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C18H20ClNO6/c1-8(2)16(17(23)24)20-15(22)5-4-10-9(3)11-6-12(19)13(21)7-14(11)26-18(10)25/h6-8,16,21H,4-5H2,1-3H3,(H,20,22)(H,23,24)/t16-/m0/s1
• InChIKey: QOLLHVWXVJIFRI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164262757
• PubChem CID: 6851289

理论计算性质

• Acid pKa: 3.530269
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6620848
• LogD (pH = 7.4): -1.826673
• Log P: 2.6986558
• 摩尔折射率: 94.1338 cm^3
• 极化性: 36.615402 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 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