4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 519287
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCN2CC(CC2)c2ccccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-17-7-8-19(15-21(17)27-14-11-25-23(27)29)22(28)24-10-13-26-12-9-20(16-26)18-5-3-2-4-6-18/h2-8,15,20H,9-14,16H2,1H3,(H,24,28)(H,25,29)
• InChIKey: ORULFUOECKYZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.21

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.813417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49135292
• LogD (pH = 7.4): 1.2731156
• Log P: 2.3045843
• 摩尔折射率: 114.7843 cm^3
• 极化性: 43.41342 Å^3
• 极化表面积: 64.68 Å^2