2-[(dimethylcarbamoyl)amino]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 637098
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: C(=O)(NCC(=O)NCCCc1c(ncs1)C)N(C)C
• Canonical SMILES: O=C(CNC(=O)N(C)C)NCCCc1scnc1C
• InChI: InChI=1S/C12H20N4O2S/c1-9-10(19-8-15-9)5-4-6-13-11(17)7-14-12(18)16(2)3/h8H,4-7H2,1-3H3,(H,13,17)(H,14,18)
• InChIKey: FIKKTWFZBRUTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[3-(4-methyl-1,3-thiazol-5-yl)propyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.546064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4181198
• LogD (pH = 7.4): -0.41778782
• Log P: -0.41778356
• 摩尔折射率: 74.3428 cm^3
• 极化性: 28.226809 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.57
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6