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

• ChemBase编号: 213341
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC1CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NC1CC1
• InChI: InChI=1S/C20H21NO4/c1-9-12(4)24-18-11(3)19-15(7-14(9)18)10(2)16(20(23)25-19)8-17(22)21-13-5-6-13/h7,13H,5-6,8H2,1-4H3,(H,21,22)
• InChIKey: ZJVNBNJVZYTXNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269251
• PubChem CID: 4967090

理论计算性质

• Acid pKa: 14.646231
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.870457
• LogD (pH = 7.4): 2.8704572
• Log P: 2.8704572
• 摩尔折射率: 94.4574 cm^3
• 极化性: 36.892616 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 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