N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 572067
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H15N3O2S/c1-10-6-12-7-11(2-3-14(12)21-10)15(20)17-8-13-9-19-4-5-22-16(19)18-13/h2-3,6-7,9H,4-5,8H2,1H3,(H,17,20)
• InChIKey: GBIPYTDJBMPCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.632561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1566162
• LogD (pH = 7.4): 2.1980977
• Log P: 2.1986547
• 摩尔折射率: 86.4322 cm^3
• 极化性: 33.486526 Å^3
• 极化表面积: 60.06 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: 1.93
• LOG S: -3.13
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3