N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 455898
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1c(c(sc1)CCC(=O)NC(Cn1cncc1)C(C)(C)C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1scnc1C
• InChI: InChI=1S/C16H24N4OS/c1-12-13(22-11-18-12)5-6-15(21)19-14(16(2,3)4)9-20-8-7-17-10-20/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,19,21)
• InChIKey: GPIPKVHMJQGWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.281867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4521161
• LogD (pH = 7.4): 1.9168164
• Log P: 1.9838966
• 摩尔折射率: 88.1765 cm^3
• 极化性: 34.063 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: 1.21
• LOG S: -2.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7