N-(3-fluoro-2-methylphenyl)-2-{4-[2-(thiophen-2-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 704851
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: C(=O)(N1C(CC(=O)Nc2c(c(F)ccc2)C)COCC1)Cc1sccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CC1COCCN1C(=O)Cc1cccs1
• InChI: InChI=1S/C19H21FN2O3S/c1-13-16(20)5-2-6-17(13)21-18(23)10-14-12-25-8-7-22(14)19(24)11-15-4-3-9-26-15/h2-6,9,14H,7-8,10-12H2,1H3,(H,21,23)
• InChIKey: HYTLZZRHWZPZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-{4-[2-(thiophen-2-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-{4-[2-(thiophen-2-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-[4-(2-thienylacetyl)-3-morpholinyl]acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.810973
• LogD (pH = 7.4): 2.8109727
• Log P: 2.810973
• 摩尔折射率: 98.9347 cm^3
• 极化性: 37.177242 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.748825
• 质子受体: 3