N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-methylazepane-2-carboxamide

• ChemBase编号: 578346
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C16H24N4OS/c1-11-12(2)22-16-18-13(10-20(11)16)9-17-15(21)14-7-5-4-6-8-19(14)3/h10,14H,4-9H2,1-3H3,(H,17,21)
• InChIKey: JEDFRESCGGADSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-methylazepane-2-carboxamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-methylazepane-2-carboxamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.695228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4206535
• LogD (pH = 7.4): 1.3667785
• Log P: 2.0631495
• 摩尔折射率: 101.0307 cm^3
• 极化性: 34.079952 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.12
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3