3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one

• ChemBase编号: 573127
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(CN(C(=O)CCc2cc(no2)O)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C19H25N3O4/c1-19(2)13-21(18(24)9-8-16-12-17(23)20-26-16)10-11-22(19)14-4-6-15(25-3)7-5-14/h4-7,12H,8-11,13H2,1-3H3,(H,20,23)
• InChIKey: UNKYIAHFYNAYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• 别名: 5-{3-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.978911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2524579
• LogD (pH = 7.4): 1.0584329
• Log P: 2.3050904
• 摩尔折射率: 99.4189 cm^3
• 极化性: 37.25454 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.51
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5