2-(adamantan-1-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase编号: 682683
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c12nc(cn1ccs2)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1nc2n(c1)ccs2
• InChI: InChI=1S/C18H23N3OS/c22-16(19-10-15-11-21-1-2-23-17(21)20-15)9-18-6-12-3-13(7-18)5-14(4-12)8-18/h1-2,11-14H,3-10H2,(H,19,22)
• InChIKey: HRWRYCRGCCSHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• 别名: 2-(1-adamantyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.281596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3451586
• LogD (pH = 7.4): 2.3549674
• Log P: 2.355094
• 摩尔折射率: 101.2012 cm^3
• 极化性: 34.94122 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.21
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4