1-{5-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane

• ChemBase编号: 745503
• 分子式: C25H30N4OS
• 平均质量: 434.5969
• 单一同位素质量: 434.2140326
• SMILES: c1(c(n2c(n1)scc2)CN1CC=C(CC1)c1ccccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(=CC1)c1ccccc1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C25H30N4OS/c30-24(28-13-7-2-1-3-8-14-28)23-22(29-17-18-31-25(29)26-23)19-27-15-11-21(12-16-27)20-9-5-4-6-10-20/h4-6,9-11,17-18H,1-3,7-8,12-16,19H2
• InChIKey: MJRXMBPSXRBJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC传统名: 1-{5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• 别名: 6-(1-azocanylcarbonyl)-5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.698917
• LogD (pH = 7.4): 4.0836
• Log P: 4.2382455
• 摩尔折射率: 139.258 cm^3
• 极化性: 48.242886 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.05
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4