N-cyclopentyl-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 214532
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC1CCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC1CCCC1
• InChI: InChI=1S/C22H27NO4/c1-13-16-10-14-8-9-22(2,3)27-18(14)12-19(16)26-21(25)17(13)11-20(24)23-15-6-4-5-7-15/h10,12,15H,4-9,11H2,1-3H3,(H,23,24)
• InChIKey: OUHGWAZMLUQQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-cyclopentyl-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164270442
• PubChem CID: 4967787

理论计算性质

• Acid pKa: 14.677312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3980043
• LogD (pH = 7.4): 3.3980045
• Log P: 3.3980045
• 摩尔折射率: 103.017 cm^3
• 极化性: 39.989933 Å^3
• 极化表面积: 64.63 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