2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 367270
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12nc(cn1ccs2)CC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H22N4OS/c24-18(13-16-14-23-11-12-25-19(23)21-16)20-8-4-10-22-9-3-6-15-5-1-2-7-17(15)22/h1-2,5,7,11-12,14H,3-4,6,8-10,13H2,(H,20,24)
• InChIKey: YNXRTCWOEINBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.518994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3830013
• LogD (pH = 7.4): 2.682394
• Log P: 2.6877644
• 摩尔折射率: 112.4605 cm^3
• 极化性: 37.840908 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.15
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6