1-(2-methoxyethyl)-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 481999
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-19-23(18-27-13-11-26(12-14-27)15-16-28-2)25-24(29-19)20-7-6-10-22(17-20)30-21-8-4-3-5-9-21/h3-10,17H,11-16,18H2,1-2H3
• InChIKey: ZQMMSHQWJBZSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-methoxyethyl)-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2898097
• LogD (pH = 7.4): 2.9926887
• Log P: 3.4627688
• 摩尔折射率: 128.3736 cm^3
• 极化性: 46.431675 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -2.28
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7