N-(3-fluoro-4-methylphenyl)-2-{[1-(thiophen-3-yl)propan-2-yl]amino}acetamide

• ChemBase编号: 787135
• 分子式: C16H19FN2OS
• 平均质量: 306.3982632
• 单一同位素质量: 306.12021246
• SMILES: c1(cc(NC(=O)CNC(Cc2cscc2)C)ccc1C)F
• Canonical SMILES: CC(Cc1cscc1)NCC(=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H19FN2OS/c1-11-3-4-14(8-15(11)17)19-16(20)9-18-12(2)7-13-5-6-21-10-13/h3-6,8,10,12,18H,7,9H2,1-2H3,(H,19,20)
• InChIKey: BLDMVRGUZRIRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-2-{[1-(thiophen-3-yl)propan-2-yl]amino}acetamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-2-{[1-(thiophen-3-yl)propan-2-yl]amino}acetamide
• 别名: N-(3-fluoro-4-methylphenyl)-2-{[1-methyl-2-(3-thienyl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.340737
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7792818
• LogD (pH = 7.4): 2.4517748
• Log P: 3.5856814
• 摩尔折射率: 85.2051 cm^3
• 极化性: 31.852749 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.46
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6