N-[(4-fluorophenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 614770
• 分子式: C17H19FN2O2S
• 平均质量: 334.4083632
• 单一同位素质量: 334.11512708
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1csc(n1)C)CC1CCCO1
• InChI: InChI=1S/C17H19FN2O2S/c1-12-19-16(11-23-12)17(21)20(10-15-3-2-8-22-15)9-13-4-6-14(18)7-5-13/h4-7,11,15H,2-3,8-10H2,1H3
• InChIKey: RWCHJUPUSBATPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-2-methyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7247071
• LogD (pH = 7.4): 2.7247102
• Log P: 2.7247102
• 摩尔折射率: 87.2906 cm^3
• 极化性: 33.03986 Å^3
• 极化表面积: 42.43 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: 2.9
• LOG S: -4.11
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5