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

• ChemBase编号: 433499
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)CCc2cscc2)C(CC(=O)Nc2cc(ccc2)C)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCc1ccsc1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O3S/c1-15-3-2-4-17(11-15)21-19(23)12-18-13-25-9-8-22(18)20(24)6-5-16-7-10-26-14-16/h2-4,7,10-11,14,18H,5-6,8-9,12-13H2,1H3,(H,21,23)
• InChIKey: ZISLURQTBMAEMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9804
• LogD (pH = 7.4): 2.9804
• Log P: 2.9804
• 摩尔折射率: 103.5352 cm^3
• 极化性: 39.292957 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.1
• LOG S: -4.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6