N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 325528
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H18FN3O2S/c1-12-15(22-7-9-25-17(22)21-12)16(23)20-10-18(6-8-24-11-18)13-2-4-14(19)5-3-13/h2-5,7,9H,6,8,10-11H2,1H3,(H,20,23)
• InChIKey: GCIAMIXKPOQVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.765924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7057072
• LogD (pH = 7.4): 1.7065599
• Log P: 1.7065707
• 摩尔折射率: 105.2045 cm^3
• 极化性: 35.083035 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4