N-cyclopropyl-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 211113
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H23NO4/c1-10-13(4)25-19-12(3)20-17(9-16(10)19)11(2)15(21(24)26-20)7-8-18(23)22-14-5-6-14/h9,14H,5-8H2,1-4H3,(H,22,23)
• InChIKey: IUMCKRLFGDPRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164267023
• PubChem CID: 4837598

理论计算性质

• Acid pKa: 15.059922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.315025
• LogD (pH = 7.4): 3.3150258
• Log P: 3.3150258
• 摩尔折射率: 99.0584 cm^3
• 极化性: 38.73382 Å^3
• 极化表面积: 68.54 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