4-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]morpholine

• ChemBase编号: 396742
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n12c(C(=O)N3CCOCC3)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cc(C)ccc1C)N1CCOCC1
• InChI: InChI=1S/C18H19N3O2S/c1-12-3-4-13(2)14(9-12)15-10-21-16(11-24-18(21)19-15)17(22)20-5-7-23-8-6-20/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: OEXJYQDRZKXUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]morpholine
• IUPAC传统名: 4-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]morpholine
• 别名: 6-(2,5-dimethylphenyl)-3-(4-morpholinylcarbonyl)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): 2.851092
• LogD (pH = 7.4): 2.8526425
• Log P: 2.8526623
• 摩尔折射率: 106.1828 cm^3
• 极化性: 36.62033 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.43
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2