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

• ChemBase编号: 518134
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c12nc(sc1CCCC2NC(=O)c1noc(c1)CCC)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C15H19N3O2S/c1-3-5-10-8-12(18-20-10)15(19)17-11-6-4-7-13-14(11)16-9(2)21-13/h8,11H,3-7H2,1-2H3,(H,17,19)
• InChIKey: ACSIDCRJJWXRCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.353099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.823146
• LogD (pH = 7.4): 2.8257961
• Log P: 2.8258343
• 摩尔折射率: 81.3123 cm^3
• 极化性: 30.355633 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: 1.92
• LOG S: -3.07
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4