N-cyclopentyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase编号: 217299
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC1CCCC1)(C)C
• Canonical SMILES: O=C(NC1CCCC1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C18H23NO5/c1-18(2)9-14(21)17-13(20)7-12(8-15(17)24-18)23-10-16(22)19-11-5-3-4-6-11/h7-8,11,20H,3-6,9-10H2,1-2H3,(H,19,22)
• InChIKey: DDQIPSQHKBLJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC传统名: N-cyclopentyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

登记号

• PubChem SID: 164273209
• PubChem CID: 8016679

理论计算性质

• Acid pKa: 9.876398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4468794
• LogD (pH = 7.4): 2.4454615
• Log P: 2.4468975
• 摩尔折射率: 87.7821 cm^3
• 极化性: 34.233006 Å^3
• 极化表面积: 84.86 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