2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 449100
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(n(cnn1)CCC)CNC(=O)CC1N(Cc2cocc2)CCOC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1COCCN1Cc1cocc1
• InChI: InChI=1S/C17H25N5O3/c1-2-4-22-13-19-20-16(22)9-18-17(23)8-15-12-25-7-5-21(15)10-14-3-6-24-11-14/h3,6,11,13,15H,2,4-5,7-10,12H2,1H3,(H,18,23)
• InChIKey: QKOOITICBBXBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[4-(3-furylmethyl)-3-morpholinyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.048208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2712435
• LogD (pH = 7.4): -0.21269126
• Log P: -0.15039147
• 摩尔折射率: 94.6416 cm^3
• 极化性: 35.642963 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.78
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8