N-benzyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 197912
• 分子式: C24H23NO4
• 平均质量: 389.44372
• 单一同位素质量: 389.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H23NO4/c1-14-16(3)28-21-12-22-20(11-19(14)21)15(2)18(24(27)29-22)9-10-23(26)25-13-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,26)
• InChIKey: NVJLQIZHHUERLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-benzyl-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164253822
• PubChem CID: 1801905

理论计算性质

• Acid pKa: 15.040909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0605125
• LogD (pH = 7.4): 4.060513
• Log P: 4.060513
• 摩尔折射率: 111.4186 cm^3
• 极化性: 43.61198 Å^3
• 极化表面积: 68.54 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