2-[2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid

• ChemBase编号: 204933
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)NCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H28N2O7/c1-12-14(6-7-18(27)25-9-19(28)26-10-20(29)30)23(31)33-22-13(2)21-16(8-15(12)22)17(11-32-21)24(3,4)5/h8,11H,6-7,9-10H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)
• InChIKey: KHMSNRUVQFQREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid
• IUPAC传统名: [2-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid

登记号

• PubChem SID: 164260843
• PubChem CID: 1771404

理论计算性质

• Acid pKa: 3.707104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.26228592
• LogD (pH = 7.4): -1.2483677
• Log P: 2.0542347
• 摩尔折射率: 119.2103 cm^3
• 极化性: 46.836315 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 8
• 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