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

• ChemBase编号: 213975
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H22N2O5/c1-12-14(3)30-20-11-21-18(10-17(12)20)13(2)15(24(29)31-21)8-9-22(27)26-19-7-5-4-6-16(19)23(25)28/h4-7,10-11H,8-9H2,1-3H3,(H2,25,28)(H,26,27)
• InChIKey: MZEQIMXVKFKBBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269885
• PubChem CID: 4869232

理论计算性质

• Acid pKa: 12.634088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8542485
• LogD (pH = 7.4): 3.8542464
• Log P: 3.8542485
• 摩尔折射率: 117.4428 cm^3
• 极化性: 44.59205 Å^3
• 极化表面积: 111.63 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