N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 775726
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C20H25N3O4/c1-3-16-13(2)14-6-4-7-15(17(14)26-16)22-18(24)23-10-5-8-20(9-11-23)12-21-19(25)27-20/h4,6-7H,3,5,8-12H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: QYAYFXBMTFAANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.452255
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6383128
• LogD (pH = 7.4): 2.6382768
• Log P: 2.6383133
• 摩尔折射率: 101.9615 cm^3
• 极化性: 39.436623 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.65
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 2