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

• ChemBase编号: 596555
• 分子式: C15H15N3OS2
• 平均质量: 317.4291
• 单一同位素质量: 317.06565412
• SMILES: c12=NCCn1c(cs2)CNC(=O)C1Sc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)NCc1csc2=NCCn12
• InChI: InChI=1S/C15H15N3OS2/c19-14(13-7-10-3-1-2-4-12(10)21-13)17-8-11-9-20-15-16-5-6-18(11)15/h1-4,9,13H,5-8H2,(H,17,19)
• InChIKey: OEQRDHBDAUVQJG-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}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.005767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9482855
• LogD (pH = 7.4): 1.4864566
• Log P: 1.5003952
• 摩尔折射率: 89.1354 cm^3
• 极化性: 33.680656 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.57
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3