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

• ChemBase编号: 720017
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccc(C(=O)OC)cc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C27H27N3O3/c1-19-25(28-26(33-19)24-9-5-7-20-6-3-4-8-23(20)24)18-29-14-16-30(17-15-29)22-12-10-21(11-13-22)27(31)32-2/h3-13H,14-18H2,1-2H3
• InChIKey: BBQHIVSEMCBGFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4417477
• LogD (pH = 7.4): 4.7642827
• Log P: 4.893531
• 摩尔折射率: 140.0633 cm^3
• 极化性: 51.044144 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.55
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5