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

• ChemBase编号: 387832
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H27N3O4/c1-17-22(25-23(31-17)18-6-10-21(29-2)11-7-18)16-26-12-14-27(15-13-26)20-8-4-19(5-9-20)24(28)30-3/h4-11H,12-16H2,1-3H3
• InChIKey: DXIRZKSKESPCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)benzoate
• 别名: methyl 4-(4-{[2-(4-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): 2.4160676
• LogD (pH = 7.4): 3.646564
• Log P: 3.746383
• 摩尔折射率: 130.0763 cm^3
• 极化性: 46.01767 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: 3.61
• LOG S: -4.29
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5