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

• ChemBase编号: 215083
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C20H23NO7/c1-4-11-7-17(25)27-19-12-5-6-20(2,3)28-13(12)8-14(18(11)19)26-10-15(22)21-9-16(23)24/h7-8H,4-6,9-10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: NWFUGHNNQLEAKR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270993
• PubChem CID: 7097146

理论计算性质

• 极化性: 38.330814 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.829657
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.84871715
• LogD (pH = 7.4): -1.7253586
• Log P: 1.7662892
• 摩尔折射率: 99.2137 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds