2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetic acid

• ChemBase编号: 212317
• 分子式: C19H21NO7
• 平均质量: 375.37254
• 单一同位素质量: 375.13180202
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(=O)O
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCC(=O)O
• InChI: InChI=1S/C19H21NO7/c1-10-6-16(24)26-18-11-4-5-19(2,3)27-12(11)7-13(17(10)18)25-9-14(21)20-8-15(22)23/h6-7H,4-5,8-9H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: HXRYGJUZOSGNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetic acid
• IUPAC传统名: [2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetic acid

登记号

• PubChem SID: 164268227
• PubChem CID: 4964636

理论计算性质

• Acid pKa: 2.8308895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2922056
• LogD (pH = 7.4): -2.1698244
• Log P: 1.3217206
• 摩尔折射率: 94.6127 cm^3
• 极化性: 36.50401 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 5
• 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