6-(3-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 596049
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: n12c(C(=O)N(CC3CCOCC3)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C19H20FN3O2S/c1-22(10-13-5-7-25-8-6-13)18(24)17-12-26-19-21-16(11-23(17)19)14-3-2-4-15(20)9-14/h2-4,9,11-13H,5-8,10H2,1H3
• InChIKey: UVEBIYMYBVFDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6072352
• LogD (pH = 7.4): 2.608789
• Log P: 2.6088088
• 摩尔折射率: 110.5358 cm^3
• 极化性: 38.297535 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: 2.16
• LOG S: -4.57
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4