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

• ChemBase编号: 205305
• 分子式: C19H21ClN2O7
• 平均质量: 424.83224
• 单一同位素质量: 424.1037287
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H21ClN2O7/c1-8(2)17(18(26)27)22-16(25)7-21-15(24)5-11-9(3)10-4-12(20)13(23)6-14(10)29-19(11)28/h4,6,8,17,23H,5,7H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1
• InChIKey: JAZGSIKIWRCTAH-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261215
• PubChem CID: 6851267

理论计算性质

• Acid pKa: 3.803296
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.62480146
• LogD (pH = 7.4): -3.2781959
• Log P: 1.148804
• 摩尔折射率: 102.3363 cm^3
• 极化性: 39.743305 Å^3
• 极化表面积: 142.03 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