3-hydroxy-N-(2-methyl-1-benzofuran-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 748713
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H22N2O4/c1-12-8-13-9-14(2-3-16(13)24-12)19-17(22)20-6-4-18(5-7-20)10-15(21)11-23-18/h2-3,8-9,15,21H,4-7,10-11H2,1H3,(H,19,22)
• InChIKey: PPKMLPOCZNLDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(2-methyl-1-benzofuran-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-hydroxy-N-(2-methyl-1-benzofuran-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 3-hydroxy-N-(2-methyl-1-benzofuran-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.132041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82650214
• LogD (pH = 7.4): 0.8265014
• Log P: 0.82650214
• 摩尔折射率: 90.6059 cm^3
• 极化性: 35.23376 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.7
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 1