1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine

• ChemBase编号: 697322
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H26FN3O3/c1-14-17(13-23-8-6-22(7-9-23)10-11-24-2)21-19(26-14)15-4-5-16(20)18(12-15)25-3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: PWDMAGVARNVCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• 别名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): -0.223952
• LogD (pH = 7.4): 1.4784728
• Log P: 1.9475121
• 摩尔折射率: 108.8124 cm^3
• 极化性: 38.280895 Å^3
• 极化表面积: 50.97 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: 2.53
• LOG S: -0.89
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5