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

• ChemBase编号: 203079
• 分子式: C19H21N3O8
• 平均质量: 419.38534
• 单一同位素质量: 419.13286465
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H21N3O8/c1-10-12-3-2-11(23)6-14(12)30-19(29)13(10)4-5-15(24)20-7-16(25)21-8-17(26)22-9-18(27)28/h2-3,6,23H,4-5,7-9H2,1H3,(H,20,24)(H,21,25)(H,22,26)(H,27,28)
• InChIKey: QAAKQZNJWDLTCT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258989
• PubChem CID: 6061303

理论计算性质

• Acid pKa: 3.6373076
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.433827
• LogD (pH = 7.4): -5.0532365
• Log P: -1.5722147
• 摩尔折射率: 101.4465 cm^3
• 极化性: 39.092644 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