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

• ChemBase编号: 459523
• 分子式: C16H19FN2O2S
• 平均质量: 322.3976632
• 单一同位素质量: 322.11512708
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1csc(n1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O2S/c1-12-18-15(11-22-12)16(20)19(8-3-9-21-2)10-13-4-6-14(17)7-5-13/h4-7,11H,3,8-10H2,1-2H3
• InChIKey: CWDCINITWBFIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2-methyl-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): 2.3191023
• LogD (pH = 7.4): 2.3191054
• Log P: 2.3191054
• 摩尔折射率: 84.9448 cm^3
• 极化性: 31.923586 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7