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

• ChemBase编号: 198057
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)occ2C)cc(c1)OC
• InChI: InChI=1S/C24H23NO6/c1-13-12-30-21-11-22-20(10-19(13)21)14(2)18(24(27)31-22)5-6-23(26)25-15-7-16(28-3)9-17(8-15)29-4/h7-12H,5-6H2,1-4H3,(H,25,26)
• InChIKey: QDHXHKBJSUJVCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253967
• PubChem CID: 1752334

理论计算性质

• Acid pKa: 13.422674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8387043
• LogD (pH = 7.4): 3.838704
• Log P: 3.8387043
• 摩尔折射率: 116.1411 cm^3
• 极化性: 45.031284 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 6
• 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