1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazine

• ChemBase编号: 683957
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H23N5O2/c1-3-4-13-11-14(18-23-13)16(22)21-9-7-20(8-10-21)12-15-17-5-6-19(15)2/h5-6,11H,3-4,7-10,12H2,1-2H3
• InChIKey: DVPRPCCZBQETMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(5-propyl-3-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35431856
• LogD (pH = 7.4): 0.9188726
• Log P: 0.93825155
• 摩尔折射率: 88.1157 cm^3
• 极化性: 32.811016 Å^3
• 极化表面积: 67.4 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: 0
• Log P: -0.13
• LOG S: -2.71
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5