N-cyclohexyl-N-ethyl-2-[4-(1H-1,2,4-triazole-5-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 625394
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(C(=O)N2C(CC(=O)N(C3CCCCC3)CC)COCC2)ncn[nH]1
• Canonical SMILES: CCN(C(=O)CC1COCCN1C(=O)c1ncn[nH]1)C1CCCCC1
• InChI: InChI=1S/C17H27N5O3/c1-2-21(13-6-4-3-5-7-13)15(23)10-14-11-25-9-8-22(14)17(24)16-18-12-19-20-16/h12-14H,2-11H2,1H3,(H,18,19,20)
• InChIKey: CRXFJAAWOZTTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-ethyl-2-[4-(1H-1,2,4-triazole-5-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-cyclohexyl-N-ethyl-2-[4-(2H-1,2,4-triazole-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-cyclohexyl-N-ethyl-2-[4-(1H-1,2,4-triazol-5-ylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 6.1569495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53505737
• LogD (pH = 7.4): -0.49329835
• Log P: 0.61919814
• 摩尔折射率: 94.1756 cm^3
• 极化性: 35.404453 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.81
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5