N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 516454
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12nc(cn1CCS2)CNC(=O)Cc1c2c(oc1)c(c(cc2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C19H21N3O2S/c1-11-6-12(2)17-14(10-24-18(17)13(11)3)7-16(23)20-8-15-9-22-4-5-25-19(22)21-15/h6,9-10H,4-5,7-8H2,1-3H3,(H,20,23)
• InChIKey: FCEQRMVOULIKIX-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-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.929498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.477463
• LogD (pH = 7.4): 3.5189655
• Log P: 3.519523
• 摩尔折射率: 100.4575 cm^3
• 极化性: 39.068626 Å^3
• 极化表面积: 60.06 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: 2.27
• LOG S: -3.73
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4