2-(2-{2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetamido)acetic acid

• ChemBase编号: 204068
• 分子式: C20H23N3O8
• 平均质量: 433.41192
• 单一同位素质量: 433.14851471
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H23N3O8/c1-10-12-3-5-14(24)11(2)19(12)31-20(30)13(10)4-6-15(25)21-7-16(26)22-8-17(27)23-9-18(28)29/h3,5,24H,4,6-9H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29)
• InChIKey: GILCGFYFICYNRB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259978
• PubChem CID: 5893118

理论计算性质

• Acid pKa: 3.637328
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.918944
• LogD (pH = 7.4): -4.4490194
• Log P: -1.0587934
• 摩尔折射率: 106.4877 cm^3
• 极化性: 40.842865 Å^3
• 极化表面积: 171.13 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