2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 848931
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c12=NCCn1c(CC(=O)NCC1Cc3c(OCC1)cccc3)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c22-17(10-15-12-24-18-19-6-7-21(15)18)20-11-13-5-8-23-16-4-2-1-3-14(16)9-13/h1-4,12-13H,5-11H2,(H,20,22)
• InChIKey: RICQDVXEAWHGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.449524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9259045
• LogD (pH = 7.4): 1.5405825
• Log P: 1.5584307
• 摩尔折射率: 96.9562 cm^3
• 极化性: 36.83754 Å^3
• 极化表面积: 53.93 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: 1.83
• LOG S: -3.27
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4