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

• ChemBase编号: 214630
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H27NO5/c1-13-10-19(25)27-21-15-8-9-22(2,3)28-16(15)11-17(20(13)21)26-12-18(24)23-14-6-4-5-7-14/h10-11,14H,4-9,12H2,1-3H3,(H,23,24)
• InChIKey: WHIGBFQMDLGDGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270540
• PubChem CID: 4967960

理论计算性质

• Acid pKa: 14.7226715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1984391
• LogD (pH = 7.4): 3.1984391
• Log P: 3.1984391
• 摩尔折射率: 104.9413 cm^3
• 极化性: 40.685024 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