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

• ChemBase编号: 628515
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c12nc(sc1CCCC2NC(=O)c1c(nco1)C)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2NC(=O)c1ocnc1C
• InChI: InChI=1S/C13H15N3O2S/c1-7-12(18-6-14-7)13(17)16-9-4-3-5-10-11(9)15-8(2)19-10/h6,9H,3-5H2,1-2H3,(H,16,17)
• InChIKey: DRMGKTFMQUHZEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.035764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8993604
• LogD (pH = 7.4): 0.90200603
• Log P: 0.90204895
• 摩尔折射率: 71.146 cm^3
• 极化性: 26.698925 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.5
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2