N,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 768356
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1onc(c1)C)C)cc2)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C15H15N3O2S/c1-9-6-12(20-17-9)8-18(3)15(19)11-4-5-14-13(7-11)16-10(2)21-14/h4-7H,8H2,1-3H3
• InChIKey: GQGZDLGBSVVEBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzothiazole-5-carboxamide
• 别名: N,2-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]-1,3-benzothiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.61

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6747426
• LogD (pH = 7.4): 1.6749165
• Log P: 1.6749188
• 摩尔折射率: 80.9648 cm^3
• 极化性: 31.245295 Å^3
• 极化表面积: 59.23 Å^2