4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 363220
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(no1)CCOC)c1ccc(cc1)OC
• Canonical SMILES: COCCc1noc(n1)CN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H24N4O4/c1-13-18(23)22(14-4-6-15(25-3)7-5-14)10-9-21(13)12-17-19-16(20-26-17)8-11-24-2/h4-7,13H,8-12H2,1-3H3
• InChIKey: RLZLFBAICCTVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.56272
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3449663
• LogD (pH = 7.4): 1.3747232
• Log P: 1.3751161
• 摩尔折射率: 96.7869 cm^3
• 极化性: 36.779453 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7