2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 527357
• 分子式: C20H24ClNO4
• 平均质量: 377.86186
• 单一同位素质量: 377.13938593
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C20H24ClNO4/c1-13-9-17-15(11-16(13)21)14(12-25-17)10-19(24)22-6-4-20(5-7-22)18(23)3-2-8-26-20/h9,11-12,18,23H,2-8,10H2,1H3
• InChIKey: UZSHARCUBDHWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1884103
• LogD (pH = 7.4): 2.1884103
• Log P: 2.1884105
• 摩尔折射率: 99.5369 cm^3
• 极化性: 39.663776 Å^3
• 极化表面积: 62.91 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: 1
• Log P: 3.12
• LOG S: -4.62
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2