N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 434049
• 分子式: C21H25FN2O3S
• 平均质量: 404.4982032
• 单一同位素质量: 404.15699189
• SMILES: C(=O)(NC(C(=O)NCC1(c2cc(F)ccc2)CCOCC1)(C)C)c1sccc1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C21H25FN2O3S/c1-20(2,24-18(25)17-7-4-12-28-17)19(26)23-14-21(8-10-27-11-9-21)15-5-3-6-16(22)13-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: WLHZMNVQFXZHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[2-({[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}amino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.087993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.932984
• LogD (pH = 7.4): 2.9329839
• Log P: 2.932984
• 摩尔折射率: 106.9367 cm^3
• 极化性: 40.72791 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.21
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6