6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(propan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 376742
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)C(C)C
• InChI: InChI=1S/C18H20FN3O2S/c1-12(2)21(7-8-24-3)17(23)16-11-25-18-20-15(10-22(16)18)13-5-4-6-14(19)9-13/h4-6,9-12H,7-8H2,1-3H3
• InChIKey: MGNRIKLNDVHHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(propan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-isopropyl-N-(2-methoxyethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-isopropyl-N-(2-methoxyethyl)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): 2.9118688
• LogD (pH = 7.4): 2.9134097
• Log P: 2.9134295
• 摩尔折射率: 107.4532 cm^3
• 极化性: 37.181934 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.35
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4