3-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 735805
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(=O)N(CCNC(=O)c2cc(CCC(O)(C)C)ccc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H25N3O3/c1-17(2,23)7-6-13-4-3-5-14(12-13)15(21)18-8-10-20-11-9-19-16(20)22/h3-5,12,23H,6-11H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: NUQWKPOIRSTZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.609074
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.67473817
• LogD (pH = 7.4): 0.67473817
• Log P: 0.6747384
• 摩尔折射率: 89.1567 cm^3
• 极化性: 33.754086 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.29
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7