N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 722094
• 分子式: C16H13N3O2S2
• 平均质量: 343.42332
• 单一同位素质量: 343.04491867
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1sccc1)Cc1occc1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C16H13N3O2S2/c20-15(14-11-18-5-8-23-16(18)17-14)19(9-12-3-1-6-21-12)10-13-4-2-7-22-13/h1-8,11H,9-10H2
• InChIKey: MOSVFKMADSDGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-thienylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8991363
• LogD (pH = 7.4): 2.8991673
• Log P: 2.8991678
• 摩尔折射率: 100.5182 cm^3
• 极化性: 33.278797 Å^3
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.48
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 5