1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 492625
• 分子式: C24H21N3O2S
• 平均质量: 415.50744
• 单一同位素质量: 415.13544793
• SMILES: n12c(C(=O)N3CC=C(CC3)c3ccccc3)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C24H21N3O2S/c1-29-20-9-5-8-19(14-20)21-15-27-22(16-30-24(27)25-21)23(28)26-12-10-18(11-13-26)17-6-3-2-4-7-17/h2-10,14-16H,11-13H2,1H3
• InChIKey: IVSCUEJNNKOBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 6-(3-methoxyphenyl)-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]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): 4.0453405
• LogD (pH = 7.4): 4.04688
• Log P: 4.0468993
• 摩尔折射率: 130.9707 cm^3
• 极化性: 46.19124 Å^3
• 极化表面积: 46.84 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: 4.27
• LOG S: -6.67
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3