N-[4-(furan-2-ylmethoxy)phenyl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 502119
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: C(=O)(N1CCC2(OC(=O)OC2)CC1)Nc1ccc(OCc2occc2)cc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C19H20N2O6/c22-17(21-9-7-19(8-10-21)13-26-18(23)27-19)20-14-3-5-15(6-4-14)25-12-16-2-1-11-24-16/h1-6,11H,7-10,12-13H2,(H,20,22)
• InChIKey: FKAJXHPGIFFFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-ylmethoxy)phenyl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[4-(furan-2-ylmethoxy)phenyl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: N-[4-(2-furylmethoxy)phenyl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.013973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0825312
• LogD (pH = 7.4): 2.082531
• Log P: 2.0825312
• 摩尔折射率: 95.2778 cm^3
• 极化性: 36.46759 Å^3
• 极化表面积: 90.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.02
• 极化表面积: 90.24 Å^2
• 可自由旋转的化学键: 4