2-[N-(carboxymethyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido]acetic acid

• ChemBase编号: 209962
• 分子式: C20H19NO8
• 平均质量: 401.36676
• 单一同位素质量: 401.11106657
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: O=C(N(CC(=O)O)CC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H19NO8/c1-10-9-28-15-6-16-14(5-13(10)15)11(2)12(20(27)29-16)3-4-17(22)21(7-18(23)24)8-19(25)26/h5-6,9H,3-4,7-8H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: FZTWZLSYBQQRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(carboxymethyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido]acetic acid
• IUPAC传统名: [N-(carboxymethyl)-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido]acetic acid

登记号

• PubChem SID: 164265872
• PubChem CID: 1788853

理论计算性质

• Acid pKa: 2.9370718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0948877
• LogD (pH = 7.4): -5.534523
• Log P: 1.3161212
• 摩尔折射率: 98.7222 cm^3
• 极化性: 38.9185 Å^3
• 极化表面积: 134.35 Å^2
• 可自由旋转的化学键: 7
• 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