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

• ChemBase编号: 689260
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: n1c(sc2c1c(cc(C(=O)N(CCc1c(ncs1)C)C)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H18N4OS2/c1-9-6-11(7-13-14(9)19-16(17)23-13)15(21)20(3)5-4-12-10(2)18-8-22-12/h6-8H,4-5H2,1-3H3,(H2,17,19)
• InChIKey: HYRAOMCNHBWMSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.791027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6837218
• LogD (pH = 7.4): 2.7155244
• Log P: 2.7159464
• 摩尔折射率: 94.2774 cm^3
• 极化性: 36.010838 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4