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

• ChemBase编号: 514590
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H26FN3O4/c1-16-21(26-23(32-16)18-6-9-20(25)22(14-18)30-2)15-27-10-12-28(13-11-27)19-7-4-17(5-8-19)24(29)31-3/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: QDEIMFNJHMISJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)benzoate
• 别名: methyl 4-(4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.58555
• LogD (pH = 7.4): 3.7949307
• Log P: 3.8890848
• 摩尔折射率: 130.2927 cm^3
• 极化性: 45.696213 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: 3.63
• LOG S: -4.72
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5