N-cyclopropyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 608655
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: C1(=O)N(CC(=O)N(C2CC2)Cc2nccs2)CCN1C
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)CN1CCN(C1=O)C
• InChI: InChI=1S/C13H18N4O2S/c1-15-5-6-16(13(15)19)9-12(18)17(10-2-3-10)8-11-14-4-7-20-11/h4,7,10H,2-3,5-6,8-9H2,1H3
• InChIKey: ODLGIGDNLIKCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.322731
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6004583
• LogD (pH = 7.4): -0.6002673
• Log P: -0.60026485
• 摩尔折射率: 74.8198 cm^3
• 极化性: 28.713001 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.02
• LOG S: -2.22
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5