N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 363533
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C16H23N3O2S/c1-10(2)8-13-9-14(21-19-13)16(20)17-7-5-6-15-18-11(3)12(4)22-15/h9-10H,5-8H2,1-4H3,(H,17,20)
• InChIKey: TZKZNVHSGBHVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.459745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6537013
• LogD (pH = 7.4): 2.6548905
• Log P: 2.6549397
• 摩尔折射率: 87.9708 cm^3
• 极化性: 32.89852 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.87
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7