N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 378625
• 分子式: C21H26FN3O2S
• 平均质量: 403.5134432
• 单一同位素质量: 403.17297631
• SMILES: C(=O)(NC(C(=O)NCC(N1CCCC1)c1ccc(cc1)F)(C)C)c1sccc1
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C21H26FN3O2S/c1-21(2,24-19(26)18-6-5-13-28-18)20(27)23-14-17(25-11-3-4-12-25)15-7-9-16(22)10-8-15/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: VAIHBOZSMQPQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.102835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0461979
• LogD (pH = 7.4): 2.7456286
• Log P: 3.2080746
• 摩尔折射率: 108.993 cm^3
• 极化性: 41.53119 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.38
• LOG S: -5.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7