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

• ChemBase编号: 637434
• 分子式: C20H21F2N5O3
• 平均质量: 417.4092464
• 单一同位素质量: 417.161246
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H21F2N5O3/c1-25-5-4-23-19(25)12-26-6-8-27(9-7-26)20(28)18-11-15(30-24-18)13-29-14-2-3-16(21)17(22)10-14/h2-5,10-11H,6-9,12-13H2,1H3
• InChIKey: NAXWSZNDRASBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-({5-[(3,4-difluorophenoxy)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): 0.9619392
• LogD (pH = 7.4): 1.5245198
• Log P: 1.543806
• 摩尔折射率: 105.2271 cm^3
• 极化性: 38.951496 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: 1.49
• LOG S: -3.06
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6