3-({1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidin-4-yl}formamido)propanoic acid

• ChemBase编号: 213329
• 分子式: C21H23ClN2O7
• 平均质量: 450.86952
• 单一同位素质量: 450.11937877
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1CCC(C(=O)NCCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCNC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C21H23ClN2O7/c1-11-13-8-15(22)16(25)10-17(13)31-21(30)14(11)9-18(26)24-6-3-12(4-7-24)20(29)23-5-2-19(27)28/h8,10,12,25H,2-7,9H2,1H3,(H,23,29)(H,27,28)
• InChIKey: IONXIXRVJSSVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidin-4-yl}formamido)propanoic acid
• IUPAC传统名: 3-({1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl}formamido)propanoic acid

登记号

• PubChem SID: 164269239
• PubChem CID: 6236124

理论计算性质

• Acid pKa: 4.42502
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.42987186
• LogD (pH = 7.4): -3.2815707
• Log P: 0.74836063
• 摩尔折射率: 110.7402 cm^3
• 极化性: 42.68098 Å^3
• 极化表面积: 133.24 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: Rare Derivatives of Natural Compounds