2-amino-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 354561
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1c(noc1CN(C(=O)c1cc2c(nc(s2)N)c(c1)C)C)c1ccccc1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H17N5O2S/c1-11-8-13(9-14-16(11)22-19(20)27-14)18(25)24(2)10-15-21-17(23-26-15)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,20,22)
• InChIKey: JGZCEUGKBQUOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.790443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.758206
• LogD (pH = 7.4): 3.789633
• Log P: 3.79005
• 摩尔折射率: 115.1822 cm^3
• 极化性: 40.01192 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.33
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4