8-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 402352
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(oc2c1cc(cc2)OCC)C)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(c(o2)C)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C20H24N2O4/c1-3-25-14-4-5-16-15(10-14)18(13(2)26-16)19(24)22-8-6-20(7-9-22)11-17(23)21-12-20/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: LFAWFNDOQGEWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.987553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0453582
• LogD (pH = 7.4): 1.0453582
• Log P: 1.0453583
• 摩尔折射率: 97.7968 cm^3
• 极化性: 38.15571 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3