4-methyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 701124
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(CN2CCCC2)(C)C)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NC(CN1CCCC1)(C)C
• InChI: InChI=1S/C19H28N4O2/c1-14-6-7-15(12-16(14)23-11-8-20-18(23)25)17(24)21-19(2,3)13-22-9-4-5-10-22/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: FMOZXSIGOVCYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(1,1-dimethyl-2-pyrrolidin-1-ylethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.97247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6727521
• LogD (pH = 7.4): -0.05728509
• Log P: 1.5029593
• 摩尔折射率: 99.2747 cm^3
• 极化性: 37.584385 Å^3
• 极化表面积: 64.68 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: 0.7
• LOG S: -2.31
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5