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

• ChemBase编号: 527142
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1onc(c1)CC)C)cc2)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C16H17N3O2S/c1-4-12-8-13(21-18-12)9-19(3)16(20)11-5-6-15-14(7-11)17-10(2)22-15/h5-8H,4,9H2,1-3H3
• InChIKey: UDDOXMRXFLZEJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3752794
• LogD (pH = 7.4): 2.3754523
• Log P: 2.3754547
• 摩尔折射率: 85.5917 cm^3
• 极化性: 33.08222 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.25
• LOG S: -2.57
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4