N-{3-[(4-methylphenyl)sulfanyl]propyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 690051
• 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)NCCCSc2ccc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)SCCCNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C20H23N3O2S/c1-15-6-8-18(9-7-15)26-13-3-10-21-19(24)16-4-2-5-17(14-16)23-12-11-22-20(23)25/h2,4-9,14H,3,10-13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: DBBOTLNWJVRAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4-methylphenyl)sulfanyl]propyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{3-[(4-methylphenyl)sulfanyl]propyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{3-[(4-methylphenyl)thio]propyl}-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.596992
• 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: 40.21131 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