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

• ChemBase编号: 652700
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(CCSc2ccccc2)C)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N(CCSc1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-21(12-13-25-17-8-3-2-4-9-17)18(23)15-6-5-7-16(14-15)22-11-10-20-19(22)24/h2-9,14H,10-13H2,1H3,(H,20,24)
• InChIKey: UZURAZDOLMZSHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2618728
• LogD (pH = 7.4): 2.2618728
• Log P: 2.2618728
• 摩尔折射率: 101.5642 cm^3
• 极化性: 38.448414 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6