N-(3-hydroxy-3-methylbutyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 774433
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(CCC(O)(C)C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C17H25N3O3/c1-12-5-6-13(11-14(12)20-10-8-18-16(20)22)15(21)19(4)9-7-17(2,3)23/h5-6,11,23H,7-10H2,1-4H3,(H,18,22)
• InChIKey: OPEHJPVYPWAPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(3-hydroxy-3-methylbutyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.153351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6720509
• LogD (pH = 7.4): 0.6720511
• Log P: 0.6720511
• 摩尔折射率: 89.769 cm^3
• 极化性: 33.74086 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.46
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5