2-[2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)acetamido]acetic acid

• ChemBase编号: 216200
• 分子式: C21H24N2O7
• 平均质量: 416.42446
• 单一同位素质量: 416.15835112
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H24N2O7/c1-11-13-6-12-4-5-21(2,3)30-15(12)8-16(13)29-20(28)14(11)7-17(24)22-9-18(25)23-10-19(26)27/h6,8H,4-5,7,9-10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: WCVKWQVMFYUQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)acetamido]acetic acid
• IUPAC传统名: [2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)acetamido]acetic acid

登记号

• PubChem SID: 164272110
• PubChem CID: 8015914

理论计算性质

• Acid pKa: 3.5949337
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4842422
• LogD (pH = 7.4): -2.928802
• Log P: 0.41600272
• 摩尔折射率: 105.4919 cm^3
• 极化性: 40.722027 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 6
• 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