2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase编号: 199483
• 分子式: C27H31NO6
• 平均质量: 465.53814
• 单一同位素质量: 465.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCCC)C)C)Cc1ccccc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C27H31NO6/c1-5-6-12-22(26(30)31)28-25(29)18(4)33-23-14-13-20-16(2)21(15-19-10-8-7-9-11-19)27(32)34-24(20)17(23)3/h7-11,13-14,18,22H,5-6,12,15H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: RMLGZHNAIPHNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC传统名: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

登记号

• PubChem SID: 164255393
• PubChem CID: 3600353

理论计算性质

• Acid pKa: 3.6098058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4484181
• LogD (pH = 7.4): 1.9947226
• Log P: 5.334316
• 摩尔折射率: 127.99 cm^3
• 极化性: 49.719116 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds