4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase编号: 844422
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2cc(SC)ccc2)C)cc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C
• InChI: InChI=1S/C19H19N3O3S/c1-21(11-13-4-3-5-16(10-13)26-2)18(24)14-6-8-15(9-7-14)22-12-17(23)20-19(22)25/h3-10H,11-12H2,1-2H3,(H,20,23,25)
• InChIKey: XOEZCQKSLAJWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-methyl-N-[3-(methylthio)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0819795
• LogD (pH = 7.4): 2.0729008
• Log P: 2.0820968
• 摩尔折射率: 101.9637 cm^3
• 极化性: 38.52979 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5