N-(dicyclopropylmethyl)-6-(3-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 479093
• 分子式: C20H20FN3OS
• 平均质量: 369.4557032
• 单一同位素质量: 369.1311115
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N(C(C1CC1)C1CC1)C
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C20H20FN3OS/c1-23(18(12-5-6-12)13-7-8-13)19(25)17-11-26-20-22-16(10-24(17)20)14-3-2-4-15(21)9-14/h2-4,9-13,18H,5-8H2,1H3
• InChIKey: PJCAPDUSILPPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-6-(3-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-6-(3-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-6-(3-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8063762
• LogD (pH = 7.4): 3.8079238
• Log P: 3.8079436
• 摩尔折射率: 110.7965 cm^3
• 极化性: 38.699493 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.45
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5