5-(carbamoylamino)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase编号: 182932
• 分子式: C18H21N3O7
• 平均质量: 391.37524
• 单一同位素质量: 391.13795003
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCCNC(=O)N)C
• Canonical SMILES: O=C(NC(C(=O)O)CCCNC(=O)N)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H21N3O7/c1-10-7-16(23)28-14-8-11(4-5-12(10)14)27-9-15(22)21-13(17(24)25)3-2-6-20-18(19)26/h4-5,7-8,13H,2-3,6,9H2,1H3,(H,21,22)(H,24,25)(H3,19,20,26)
• InChIKey: SWQOMUYOMRJXQY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238842
• PubChem CID: 3819127

理论计算性质

• Acid pKa: 3.3254297
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.38332
• LogD (pH = 7.4): -3.6452122
• Log P: -0.22462101
• 摩尔折射率: 96.5075 cm^3
• 极化性: 37.190903 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