N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 433998
• 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(Cc2cc(SC)ccc2)C)ccc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H21N3O2S/c1-21(13-14-5-3-8-17(11-14)25-2)18(23)15-6-4-7-16(12-15)22-10-9-20-19(22)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,20,24)
• InChIKey: XBWSSLJGGXMEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-3-(2-oxoimidazolidin-1-yl)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): 2.4443104
• LogD (pH = 7.4): 2.4443104
• Log P: 2.4443104
• 摩尔折射率: 101.8846 cm^3
• 极化性: 38.44297 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5