3-[(4-fluorophenyl)formamido]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 602853
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: n1c(scc1CN(C(=O)CCNC(=O)c1ccc(cc1)F)C)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H22FN3O2S/c1-12(2)18-21-15(11-25-18)10-22(3)16(23)8-9-20-17(24)13-4-6-14(19)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H,20,24)
• InChIKey: WTWJIORONYSPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 4-fluoro-N-{3-[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3763995
• LogD (pH = 7.4): 2.3769867
• Log P: 2.3769944
• 摩尔折射率: 95.59 cm^3
• 极化性: 36.11557 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.47
• LOG S: -3.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7