N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 715536
• 分子式: C16H13ClFN3OS
• 平均质量: 349.8103232
• 单一同位素质量: 349.04518895
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1nc2n(c1)ccs2
• InChI: InChI=1S/C16H13ClFN3OS/c17-12-2-1-3-13(18)11(12)8-21(10-4-5-10)15(22)14-9-20-6-7-23-16(20)19-14/h1-3,6-7,9-10H,4-5,8H2
• InChIKey: KFUNZZGFYZTZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4138463
• LogD (pH = 7.4): 3.4138772
• Log P: 3.4138777
• 摩尔折射率: 98.8572 cm^3
• 极化性: 32.702522 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.54
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4