(2S)-2-(2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid

• ChemBase编号: 216550
• 分子式: C20H22ClNO6
• 平均质量: 407.84478
• 单一同位素质量: 407.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC=C(C)C)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)OCC=C(C)C)Cl)N[C@H](C(=O)O)C
• InChI: InChI=1S/C20H22ClNO6/c1-10(2)5-6-27-17-9-16-13(7-15(17)21)11(3)14(20(26)28-16)8-18(23)22-12(4)19(24)25/h5,7,9,12H,6,8H2,1-4H3,(H,22,23)(H,24,25)/t12-/m0/s1
• InChIKey: UIZUPHAGNYKQJR-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid
• IUPAC传统名: (2S)-2-(2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164272460
• PubChem CID: 8016186

理论计算性质

• Acid pKa: 3.171793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5699859
• LogD (pH = 7.4): -0.5765413
• Log P: 2.873732
• 摩尔折射率: 104.1377 cm^3
• 极化性: 40.08848 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