N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 517304
• 分子式: C14H18ClN3O2S
• 平均质量: 327.82962
• 单一同位素质量: 327.08082551
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCc1nc(c(s1)Cl)C)C
• InChI: InChI=1S/C14H18ClN3O2S/c1-8(2)6-10-7-11(20-18-10)14(19)16-5-4-12-17-9(3)13(15)21-12/h7-8H,4-6H2,1-3H3,(H,16,19)
• InChIKey: TXZAZWLHVHBVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.456016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.49043
• LogD (pH = 7.4): 2.4904242
• Log P: 2.4904585
• 摩尔折射率: 82.1242 cm^3
• 极化性: 31.31362 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 2.64
• LOG S: -3.85
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6