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

• ChemBase编号: 211518
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H21NO4/c1-10-12(3)24-17-9-18-16(8-15(10)17)11(2)14(20(23)25-18)6-7-19(22)21-13-4-5-13/h8-9,13H,4-7H2,1-3H3,(H,21,22)
• InChIKey: QFWCMDWDFUWPFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267428
• PubChem CID: 4838500

理论计算性质

• Acid pKa: 14.959917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8016036
• LogD (pH = 7.4): 2.8016043
• Log P: 2.8016043
• 摩尔折射率: 94.0172 cm^3
• 极化性: 36.968227 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