N-[(2-chlorophenyl)methyl]-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 197994
• 分子式: C23H20ClNO4
• 平均质量: 409.8622
• 单一同位素质量: 409.10808581
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H20ClNO4/c1-13-12-28-20-10-21-18(9-17(13)20)14(2)16(23(27)29-21)7-8-22(26)25-11-15-5-3-4-6-19(15)24/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,26)
• InChIKey: XURFWWBVADUSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164253904
• PubChem CID: 1752154

理论计算性质

• Acid pKa: 14.379246
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.464996
• LogD (pH = 7.4): 4.4649963
• Log P: 4.4649963
• 摩尔折射率: 111.0737 cm^3
• 极化性: 43.70906 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