N-(3-methoxyphenyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 214247
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc(OC)ccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cccc(c1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H21NO5/c1-12-11-28-21-14(3)22-18(9-17(12)21)13(2)19(23(26)29-22)10-20(25)24-15-6-5-7-16(8-15)27-4/h5-9,11H,10H2,1-4H3,(H,24,25)
• InChIKey: NPLPYPZIYVJJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(3-methoxyphenyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164270157
• PubChem CID: 4869721

理论计算性质

• Acid pKa: 10.9378195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.065227
• LogD (pH = 7.4): 4.0651026
• Log P: 4.0652285
• 摩尔折射率: 110.1181 cm^3
• 极化性: 42.433735 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4
• 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