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

• ChemBase编号: 791330
• 分子式: C18H21F2N3O4
• 平均质量: 381.3738464
• 单一同位素质量: 381.15001261
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N3O4/c1-25-9-8-22-4-6-23(7-5-22)18(24)17-11-14(27-21-17)12-26-13-2-3-15(19)16(20)10-13/h2-3,10-11H,4-9,12H2,1H3
• InChIKey: JBZYHNMWDZSDRD-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-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-methoxyethyl)piperazine
• 别名: 1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60461116
• LogD (pH = 7.4): 1.5484421
• Log P: 1.5939848
• 摩尔折射率: 94.4795 cm^3
• 极化性: 35.18436 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.01
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6