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

• ChemBase编号: 195591
• 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(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO6/c1-13-12-30-20-11-21-18(10-17(13)20)14(2)16(24(27)31-21)6-8-23(26)25-15-5-7-19(28-3)22(9-15)29-4/h5,7,9-12H,6,8H2,1-4H3,(H,25,26)
• InChIKey: UQMQZTVSDJRSDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251501
• PubChem CID: 1798967

理论计算性质

• Acid pKa: 14.304059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8387043
• LogD (pH = 7.4): 3.8387043
• Log P: 3.8387043
• 摩尔折射率: 116.1411 cm^3
• 极化性: 45.032055 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