2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 787822
• 分子式: C14H18ClN3O2S
• 平均质量: 327.82962
• 单一同位素质量: 327.08082551
• SMILES: C1(=O)N(CCNC(=O)CSCc2c(Cl)cccc2)CCN1
• Canonical SMILES: O=C(NCCN1CCNC1=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H18ClN3O2S/c15-12-4-2-1-3-11(12)9-21-10-13(19)16-5-7-18-8-6-17-14(18)20/h1-4H,5-10H2,(H,16,19)(H,17,20)
• InChIKey: GKHFNCKBSDLXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.23
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 2
• Log P: 1.92

JChem

• 摩尔折射率: 85.2041 cm^3
• 极化性: 32.864143 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.781818
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9958466
• LogD (pH = 7.4): 0.9958465
• Log P: 0.9958466