4-cyclobutaneamido-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 662268
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: CC(c1nc(sc1C)C)NC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C19H23N3O2S/c1-11(17-12(2)25-13(3)21-17)20-18(23)15-7-9-16(10-8-15)22-19(24)14-5-4-6-14/h7-11,14H,4-6H2,1-3H3,(H,20,23)(H,22,24)
• InChIKey: QMFJPSGPDIYHQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3087487
• LogD (pH = 7.4): 3.3120227
• Log P: 3.312065
• 摩尔折射率: 100.186 cm^3
• 极化性: 37.42378 Å^3
• 极化表面积: 71.09 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: 2.66
• LOG S: -4.08
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5