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

• ChemBase编号: 431223
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C25H29N3O3/c1-18-5-4-6-20(15-18)16-27-11-13-28(14-12-27)17-23-19(2)31-24(26-23)21-7-9-22(10-8-21)25(29)30-3/h4-10,15H,11-14,16-17H2,1-3H3
• InChIKey: YPRGVTBJCFOWCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8776803
• LogD (pH = 7.4): 3.6283028
• Log P: 4.2508283
• 摩尔折射率: 132.7684 cm^3
• 极化性: 47.50344 Å^3
• 极化表面积: 58.81 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: 4.67
• LOG S: -3.47
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6