dimethyl(2-{4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]morpholin-2-yl}ethyl)amine

• ChemBase编号: 838817
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C17H23N5O2/c1-21(2)8-7-15-11-22(9-10-24-15)17(23)14-5-3-13(4-6-14)16-18-12-19-20-16/h3-6,12,15H,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: MWGLOQFJXWSVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]morpholin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]morpholin-2-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2-morpholinyl}ethanamine

理论计算性质

JChem

• Acid pKa: 9.614506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2824483
• LogD (pH = 7.4): -0.68555754
• Log P: 0.55032915
• 摩尔折射率: 104.8316 cm^3
• 极化性: 35.585472 Å^3
• 极化表面积: 74.35 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: 0.08
• LOG S: -2.98
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5