N-(oxan-4-yl)-2-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 838673
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: N1(C(CC(=O)NC2CCOCC2)COCC1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCCn1cncn1)NC1CCOCC1
• InChI: InChI=1S/C17H27N5O4/c23-16(20-14-3-7-25-8-4-14)10-15-11-26-9-6-22(15)17(24)2-1-5-21-13-18-12-19-21/h12-15H,1-11H2,(H,20,23)
• InChIKey: PUFZPQHMYUXZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-2-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(oxan-4-yl)-2-{4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl}acetamide
• 别名: N-(tetrahydro-2H-pyran-4-yl)-2-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.352239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7074101
• LogD (pH = 7.4): -1.7071679
• Log P: -1.7071648
• 摩尔折射率: 106.0132 cm^3
• 极化性: 36.33387 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.65
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7