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

• ChemBase编号: 555550
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H23N5O3/c1-23-8-7-21-19(23)14-24-9-11-25(12-10-24)20(26)18-13-17(28-22-18)15-27-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: YGQIEOXJSMRGPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.67653537
• LogD (pH = 7.4): 1.239116
• Log P: 1.2584021
• 摩尔折射率: 104.7943 cm^3
• 极化性: 39.465984 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.35
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6