2-methyl-3-[3-(pyridin-4-yl)propanamido]-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 725880
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: N(C(=O)c1c(c(NC(=O)CCc2ccncc2)ccc1)C)c1nccs1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)Nc1nccs1)CCc1ccncc1
• InChI: InChI=1S/C19H18N4O2S/c1-13-15(18(25)23-19-21-11-12-26-19)3-2-4-16(13)22-17(24)6-5-14-7-9-20-10-8-14/h2-4,7-12H,5-6H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: ZIQPKRWWHRJKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(pyridin-4-yl)propanamido]-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 2-methyl-3-[3-(pyridin-4-yl)propanamido]-N-(1,3-thiazol-2-yl)benzamide
• 别名: 2-methyl-3-[(3-pyridin-4-ylpropanoyl)amino]-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.087851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1039746
• LogD (pH = 7.4): 3.2187917
• Log P: 3.2205412
• 摩尔折射率: 103.3434 cm^3
• 极化性: 37.919556 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.69
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6