N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 818700
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12c(c(co1)CC(=O)NCc1n3c(=NCC3)sc1)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C19H21N3O2S/c1-11-6-12(2)17-14(9-24-18(17)13(11)3)7-16(23)21-8-15-10-25-19-20-4-5-22(15)19/h6,9-10H,4-5,7-8H2,1-3H3,(H,21,23)
• InChIKey: YHZVSHYCJAMWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.293406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2387044
• LogD (pH = 7.4): 2.776881
• Log P: 2.7908196
• 摩尔折射率: 102.3617 cm^3
• 极化性: 39.185043 Å^3
• 极化表面积: 57.84 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: 2.51
• LOG S: -3.94
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4