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

• ChemBase编号: 839722
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccc(C(=O)OC)cc2)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H29N3O5/c1-17-21(26-24(33-17)20-6-5-7-22(30-2)23(20)31-3)16-27-12-14-28(15-13-27)19-10-8-18(9-11-19)25(29)32-4/h5-11H,12-16H2,1-4H3
• InChIKey: PKLFXPZSVYETIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.318005
• LogD (pH = 7.4): 3.5011277
• Log P: 3.5887117
• 摩尔折射率: 136.5395 cm^3
• 极化性: 48.550274 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.14
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5