1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 598053
• 分子式: C22H21F2N3O3
• 平均质量: 413.4172464
• 单一同位素质量: 413.15509799
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H21F2N3O3/c1-15-4-2-3-5-20(15)26-8-10-27(11-9-26)22(28)19-13-17(30-25-19)14-29-21-7-6-16(23)12-18(21)24/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: VUMIEZRLHXDKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-methylphenyl)piperazine
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.039795
• LogD (pH = 7.4): 4.0454297
• Log P: 4.045502
• 摩尔折射率: 108.9757 cm^3
• 极化性: 39.832355 Å^3
• 极化表面积: 58.81 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5