(2S,3S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase编号: 200024
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@@H]([C@H](CC)C)C(=O)O)C
• InChI: InChI=1S/C22H29NO6/c1-6-8-15-11-18(24)29-20-13(4)17(10-9-16(15)20)28-14(5)21(25)23-19(22(26)27)12(3)7-2/h9-12,14,19H,6-8H2,1-5H3,(H,23,25)(H,26,27)/t12-,14?,19-/m0/s1
• InChIKey: FYRDRWHCLLNEML-YEUZIKDNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC传统名: (2S,3S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanamido}pentanoic acid

登记号

• PubChem SID: 164255934
• PubChem CID: 16399539

理论计算性质

• Acid pKa: 3.6076853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2819905
• LogD (pH = 7.4): 0.82959104
• Log P: 4.1699343
• 摩尔折射率: 108.0095 cm^3
• 极化性: 41.99562 Å^3
• 极化表面积: 101.93 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