4-methyl-N-[(2S)-3-methylbutan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 660638
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@H](C(C)C)C)ccc1C
• Canonical SMILES: CC([C@@H](NC(=O)c1ccc(c(c1)N1CCNC1=O)C)C)C
• InChI: InChI=1S/C16H23N3O2/c1-10(2)12(4)18-15(20)13-6-5-11(3)14(9-13)19-8-7-17-16(19)21/h5-6,9-10,12H,7-8H2,1-4H3,(H,17,21)(H,18,20)/t12-/m0/s1
• InChIKey: AEZFKZOSWHKECR-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.902988
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0422435
• LogD (pH = 7.4): 2.0422437
• Log P: 2.0422437
• 摩尔折射率: 82.8206 cm^3
• 极化性: 31.263622 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4