9-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 517491
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H25NO4/c1-13-5-6-16-15(12-13)14(2)18(25-16)19(23)21-9-7-20(8-10-21)17(22)4-3-11-24-20/h5-6,12,17,22H,3-4,7-11H2,1-2H3
• InChIKey: RAXURPZMLNBGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.037623
• LogD (pH = 7.4): 2.0376227
• Log P: 2.037623
• 摩尔折射率: 95.5994 cm^3
• 极化性: 37.501328 Å^3
• 极化表面积: 62.91 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: 1
• Log P: 1.62
• LOG S: -3.09
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 1