2-[(dimethylcarbamoyl)amino]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 748422
• 分子式: C10H16N4O2S
• 平均质量: 256.32464
• 单一同位素质量: 256.09939677
• SMILES: C(=O)(NCC(=O)NCCc1ncsc1)N(C)C
• Canonical SMILES: O=C(CNC(=O)N(C)C)NCCc1cscn1
• InChI: InChI=1S/C10H16N4O2S/c1-14(2)10(16)12-5-9(15)11-4-3-8-6-17-7-13-8/h6-7H,3-5H2,1-2H3,(H,11,15)(H,12,16)
• InChIKey: YWVRBUHDIOWQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[2-(1,3-thiazol-4-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.252315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0966274
• LogD (pH = 7.4): -1.0963421
• Log P: -1.0963384
• 摩尔折射率: 64.6344 cm^3
• 极化性: 24.654541 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.94
• LOG S: -1.58
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5