N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 787872
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C16H18N4OS2/c1-4-17-16-18-10(2)14(23-16)15(21)20(3)9-13-19-11-7-5-6-8-12(11)22-13/h5-8H,4,9H2,1-3H3,(H,17,18)
• InChIKey: XAGSRYPBADVKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.339664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6453102
• LogD (pH = 7.4): 2.6455393
• Log P: 2.6455421
• 摩尔折射率: 93.9398 cm^3
• 极化性: 36.109978 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.53
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5