3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide

• ChemBase编号: 339383
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: C1(=O)N(CCNC(=O)CCc2c(ncs2)C)CCN1
• Canonical SMILES: O=C(CCc1scnc1C)NCCN1CCNC1=O
• InChI: InChI=1S/C12H18N4O2S/c1-9-10(19-8-15-9)2-3-11(17)13-4-6-16-7-5-14-12(16)18/h8H,2-7H2,1H3,(H,13,17)(H,14,18)
• InChIKey: LFVDKAFRSQDQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]propanamide

理论计算性质

Provided by Chembridge

• Log P: -0.57
• LOG S: -2.08
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 72.3182 cm^3
• 极化性: 27.51674 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.643044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6412903
• LogD (pH = 7.4): -0.6409614
• Log P: -0.64095694