4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[3-(phenylsulfanyl)propyl]benzamide

• ChemBase编号: 519348
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCCSc2ccccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCCSc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c1-15-8-9-16(14-18(15)23-12-11-22-20(23)25)19(24)21-10-5-13-26-17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: UETHASOMXDOQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[3-(phenylsulfanyl)propyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[3-(phenylsulfanyl)propyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[3-(phenylthio)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.827725
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7674851
• LogD (pH = 7.4): 2.7674854
• Log P: 2.7674854
• 摩尔折射率: 106.4201 cm^3
• 极化性: 40.212982 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7