3-(3-chloro-1,2-oxazol-5-yl)-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)propan-1-one

• ChemBase编号: 441861
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(Cc2c(CO)cccc2)CC1)Cl
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c19-17-11-16(25-20-17)5-6-18(24)22-9-7-21(8-10-22)12-14-3-1-2-4-15(14)13-23/h1-4,11,23H,5-10,12-13H2
• InChIKey: UFCIFRUPIUXGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)propan-1-one
• 别名: [2-({4-[3-(3-chloroisoxazol-5-yl)propanoyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18914895
• LogD (pH = 7.4): 1.3667995
• Log P: 1.4530761
• 摩尔折射率: 98.4004 cm^3
• 极化性: 37.090652 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 1.1
• LOG S: -2.79
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6