3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

• ChemBase编号: 638686
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(sc2=NCCn2c1C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c1-12-16(24-18-19-7-8-21(12)18)17(22)20-11-13-6-9-23-15-5-3-2-4-14(15)10-13/h2-5,13H,6-11H2,1H3,(H,20,22)
• InChIKey: WARGSJMLSBKAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• IUPAC传统名: 3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• 别名: 3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.079657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6884371
• LogD (pH = 7.4): 1.7736379
• Log P: 1.7748407
• 摩尔折射率: 98.1327 cm^3
• 极化性: 36.848095 Å^3
• 极化表面积: 53.93 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: 1.94
• LOG S: -3.36
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3