5-(carbamoylamino)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase编号: 198670
• 分子式: C20H25N3O7
• 平均质量: 419.4284
• 单一同位素质量: 419.16925016
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NC(C(=O)O)CCCNC(=O)N)C)cc2)C)C
• Canonical SMILES: NC(=O)NCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C20H25N3O7/c1-10-11(2)19(27)30-16-9-13(6-7-14(10)16)29-12(3)17(24)23-15(18(25)26)5-4-8-22-20(21)28/h6-7,9,12,15H,4-5,8H2,1-3H3,(H,23,24)(H,25,26)(H3,21,22,28)
• InChIKey: ZEJIQJJUECOJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(carbamoylamino)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC传统名: 5-(carbamoylamino)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}pentanoic acid

登记号

• PubChem SID: 164254580
• PubChem CID: 4219959

理论计算性质

• LogD (pH = 5.5): -1.3531147
• LogD (pH = 7.4): -2.6646006
• Log P: 0.7396937
• 摩尔折射率: 105.3585 cm^3
• 极化性: 40.83868 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
• Acid pKa: 3.394528
• 质子受体: 6
• 质子供体: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds