2-{4-[2-(1H-imidazol-1-yl)acetyl]morpholin-3-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 490260
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: N1(C(=O)Cn2cncc2)C(CC(=O)NCc2sc(cc2)C)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cn1cncc1)NCc1ccc(s1)C
• InChI: InChI=1S/C17H22N4O3S/c1-13-2-3-15(25-13)9-19-16(22)8-14-11-24-7-6-21(14)17(23)10-20-5-4-18-12-20/h2-5,12,14H,6-11H2,1H3,(H,19,22)
• InChIKey: VVZJXENRZLMFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1H-imidazol-1-yl)acetyl]morpholin-3-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-{4-[2-(imidazol-1-yl)acetyl]morpholin-3-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[4-(1H-imidazol-1-ylacetyl)-3-morpholinyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.247312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07075402
• LogD (pH = 7.4): 0.39367947
• Log P: 0.4530561
• 摩尔折射率: 94.4161 cm^3
• 极化性: 36.179836 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6