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

• ChemBase编号: 196491
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO5/c1-13-12-28-20-11-21-19(10-18(13)20)14(2)17(23(26)29-21)7-8-22(25)24-15-5-4-6-16(9-15)27-3/h4-6,9-12H,7-8H2,1-3H3,(H,24,25)
• InChIKey: DEPPEMNRJGOTQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252401
• PubChem CID: 1801016

理论计算性质

• Acid pKa: 13.770708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9963758
• LogD (pH = 7.4): 3.9963756
• Log P: 3.9963758
• 摩尔折射率: 109.6779 cm^3
• 极化性: 42.50949 Å^3
• 极化表面积: 77.77 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