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

• ChemBase编号: 220032
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC1CCCC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC1CCCC1)c(=O)o2
• InChI: InChI=1S/C23H29NO5/c1-13-16(11-19(25)24-14-7-5-6-8-14)22(26)28-21-15-9-10-23(2,3)29-17(15)12-18(27-4)20(13)21/h12,14H,5-11H2,1-4H3,(H,24,25)
• InChIKey: SSAJEJOHUNXXDC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275942
• PubChem CID: 17571891

理论计算性质

• Acid pKa: 14.580381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.240333
• LogD (pH = 7.4): 3.2403333
• Log P: 3.2403333
• 摩尔折射率: 109.4802 cm^3
• 极化性: 42.522198 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