N-[(4-chlorophenyl)methyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 197188
• 分子式: C24H22ClNO4
• 平均质量: 423.88878
• 单一同位素质量: 423.12373587
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H22ClNO4/c1-13-15(3)29-21-11-22-20(10-19(13)21)14(2)18(24(28)30-22)8-9-23(27)26-12-16-4-6-17(25)7-5-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,27)
• InChIKey: WPYNDZWRIVLOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164253098
• PubChem CID: 1750591

理论计算性质

• Acid pKa: 14.390917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6645575
• LogD (pH = 7.4): 4.6645575
• Log P: 4.6645575
• 摩尔折射率: 116.2234 cm^3
• 极化性: 45.46712 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