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

• ChemBase编号: 217531
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1occc1)(C)C
• Canonical SMILES: O=C(NCc1ccco1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C18H19NO6/c1-18(2)8-14(21)17-13(20)6-12(7-15(17)25-18)24-10-16(22)19-9-11-4-3-5-23-11/h3-7,20H,8-10H2,1-2H3,(H,19,22)
• InChIKey: WGKQPYFBJAGGQO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273441
• PubChem CID: 8016808

理论计算性质

• Acid pKa: 9.8744135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8768972
• LogD (pH = 7.4): 1.8754736
• Log P: 1.8769155
• 摩尔折射率: 88.3724 cm^3
• 极化性: 34.091747 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 5
• 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