1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 402766
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C22H27N5O3/c1-16-5-4-6-17(2)21(16)29-15-18-13-19(24-30-18)22(28)27-11-9-26(10-12-27)14-20-23-7-8-25(20)3/h4-8,13H,9-12,14-15H2,1-3H3
• InChIKey: CBOKHAKCEZONEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7033781
• LogD (pH = 7.4): 2.2659588
• Log P: 2.285245
• 摩尔折射率: 114.8767 cm^3
• 极化性: 42.988808 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: 2.08
• LOG S: -3.41
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6