(2S)-5-(carbamoylamino)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase编号: 205425
• 分子式: C19H22ClN3O7
• 平均质量: 439.84688
• 单一同位素质量: 439.11462774
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1cc(Cl)c(c2)OC
• InChI: InChI=1S/C19H22ClN3O7/c1-9-10-6-12(20)15(29-2)8-14(10)30-18(27)11(9)7-16(24)23-13(17(25)26)4-3-5-22-19(21)28/h6,8,13H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H3,21,22,28)/t13-/m0/s1
• InChIKey: XBTNFUDZOFMOMP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164261335
• PubChem CID: 16401370

理论计算性质

• Acid pKa: 3.333386
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7298148
• LogD (pH = 7.4): -2.997496
• Log P: 0.42131773
• 摩尔折射率: 105.8512 cm^3
• 极化性: 40.975082 Å^3
• 极化表面积: 157.05 Å^2
• 可自由旋转的化学键: 9
• 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