N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 724069
• 分子式: C15H17N3O2S2
• 平均质量: 335.44438
• 单一同位素质量: 335.0762188
• SMILES: c12nc(cn1CCS2)CNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H17N3O2S2/c19-14(13-4-3-12(22-13)11-2-1-6-20-11)16-8-10-9-18-5-7-21-15(18)17-10/h3-4,9,11H,1-2,5-8H2,(H,16,19)
• InChIKey: YRZIICUNHRGCFX-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}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.705209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1845946
• LogD (pH = 7.4): 2.226075
• Log P: 2.226632
• 摩尔折射率: 87.8937 cm^3
• 极化性: 33.404453 Å^3
• 极化表面积: 56.15 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: 1.08
• LOG S: -2.57
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4