3-cyano-N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]benzamide

• ChemBase编号: 511481
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1c(sc(c1C)C)C(NC(=O)c1cc(C#N)ccc1)CC
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NC(c1sc(c(n1)C)C)CC
• InChI: InChI=1S/C16H17N3OS/c1-4-14(16-18-10(2)11(3)21-16)19-15(20)13-7-5-6-12(8-13)9-17/h5-8,14H,4H2,1-3H3,(H,19,20)
• InChIKey: OWSNWRYFDXCVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]benzamide
• IUPAC传统名: 3-cyano-N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]benzamide
• 别名: 3-cyano-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.272245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2280962
• LogD (pH = 7.4): 3.228602
• Log P: 3.2286084
• 摩尔折射率: 83.5684 cm^3
• 极化性: 31.410494 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.47
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4