3-(2,5-dioxoimidazolidin-4-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)propanamide

• ChemBase编号: 700004
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C16H21N3O3S/c1-11-4-2-3-5-12(11)10-23-9-8-17-14(20)7-6-13-15(21)19-16(22)18-13/h2-5,13H,6-10H2,1H3,(H,17,20)(H2,18,19,21,22)
• InChIKey: PKOOLZFKJWUWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-{2-[(2-methylbenzyl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.63781
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.108581
• LogD (pH = 7.4): 1.1061363
• Log P: 1.1086122
• 摩尔折射率: 89.8782 cm^3
• 极化性: 34.65533 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.13
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8