3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 612483
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1nc([nH]c1CCC(=O)N1CC(OCC1)CCCc1ccccc1)C
• Canonical SMILES: Cc1nnc([nH]1)CCC(=O)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-15-20-18(22-21-15)10-11-19(24)23-12-13-25-17(14-23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,20,21,22)
• InChIKey: NBNJSVQPBBFZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2-(3-phenylpropyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.674466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3482862
• LogD (pH = 7.4): 1.3490487
• Log P: 1.3492641
• 摩尔折射率: 97.9336 cm^3
• 极化性: 37.136303 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7