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

• ChemBase编号: 204906
• 分子式: C20H23ClN2O7
• 平均质量: 438.85882
• 单一同位素质量: 438.11937877
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H23ClN2O7/c1-9(2)18(19(26)27)23-17(25)8-22-16(24)6-12-10(3)11-5-13(21)15(29-4)7-14(11)30-20(12)28/h5,7,9,18H,6,8H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m0/s1
• InChIKey: SNJSGRRICZYRNP-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260816
• PubChem CID: 1771311

理论计算性质

• Acid pKa: 3.8049898
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.40267876
• LogD (pH = 7.4): -1.965401
• Log P: 1.294698
• 摩尔折射率: 106.8186 cm^3
• 极化性: 41.63277 Å^3
• 极化表面积: 131.03 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