2-(dimethyl-1,3-thiazol-5-yl)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]acetamide

• ChemBase编号: 725094
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(sc(nc1C)C)CC(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H22N4OS/c1-14-18(25-15(2)21-14)12-19(24)22-17(16-6-4-3-5-7-16)8-10-23-11-9-20-13-23/h3-7,9,11,13,17H,8,10,12H2,1-2H3,(H,22,24)
• InChIKey: UBPDMPZTNMSIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[3-(imidazol-1-yl)-1-phenylpropyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.112746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2898237
• LogD (pH = 7.4): 1.7558544
• Log P: 1.8245215
• 摩尔折射率: 99.1979 cm^3
• 极化性: 38.036713 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7