4-(2,4-dioxoimidazolidin-1-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)benzamide

• ChemBase编号: 467819
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCSCc2c(C)cccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H21N3O3S/c1-14-4-2-3-5-16(14)13-27-11-10-21-19(25)15-6-8-17(9-7-15)23-12-18(24)22-20(23)26/h2-9H,10-13H2,1H3,(H,21,25)(H,22,24,26)
• InChIKey: LDTZCHLFFXJCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-{2-[(2-methylbenzyl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4320989
• LogD (pH = 7.4): 2.4230201
• Log P: 2.4322162
• 摩尔折射率: 106.5244 cm^3
• 极化性: 40.313923 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.99
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7