N-cyclopropyl-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 214154
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NC2CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(NC1CC1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C21H25NO5/c1-11-12(2)20(24)26-19-14-7-8-21(3,4)27-15(14)9-16(18(11)19)25-10-17(23)22-13-5-6-13/h9,13H,5-8,10H2,1-4H3,(H,22,23)
• InChIKey: HIZCPPBNXYKCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-cyclopropyl-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164270064
• PubChem CID: 4869553

理论计算性质

• Acid pKa: 14.666203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7048523
• LogD (pH = 7.4): 2.7048523
• Log P: 2.7048523
• 摩尔折射率: 100.0964 cm^3
• 极化性: 38.848568 Å^3
• 极化表面积: 73.86 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