N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 612567
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(Cn2cncc2)C(C)(C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H27N5O2/c1-14-5-6-15(11-16(14)25-10-8-22-19(25)27)18(26)23-17(20(2,3)4)12-24-9-7-21-13-24/h5-7,9,11,13,17H,8,10,12H2,1-4H3,(H,22,27)(H,23,26)
• InChIKey: HSONROMRVNEDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.879419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4389164
• LogD (pH = 7.4): 1.9032878
• Log P: 1.9703636
• 摩尔折射率: 104.4106 cm^3
• 极化性: 39.519035 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.88
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6