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

• ChemBase编号: 201600
• 分子式: C21H21NO8
• 平均质量: 415.39334
• 单一同位素质量: 415.12671664
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)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)oc(c1C)C
• InChI: InChI=1S/C21H21NO8/c1-10-12(3)29-16-7-17-15(6-14(10)16)11(2)13(21(28)30-17)4-5-18(23)22(8-19(24)25)9-20(26)27/h6-7H,4-5,8-9H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: XKJNSOWYJTZKFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257510
• PubChem CID: 1760529

理论计算性质

• Acid pKa: 2.937451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8946106
• LogD (pH = 7.4): -5.334801
• Log P: 1.5156826
• 摩尔折射率: 103.8719 cm^3
• 极化性: 40.671745 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