2-ethyl-4-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 532365
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C(=O)NC(c2nc3c(s2)CCCC3)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1nc2c(s1)CCCC2)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-4-13-17-9(2)14(21-13)15(20)18-10(3)16-19-11-7-5-6-8-12(11)22-16/h10H,4-8H2,1-3H3,(H,18,20)
• InChIKey: UFDLWXVVLSHRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.812816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.347876
• LogD (pH = 7.4): 2.348227
• Log P: 2.3482316
• 摩尔折射率: 84.9175 cm^3
• 极化性: 32.109226 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.8
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4