{1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methanol

• ChemBase编号: 371628
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C19H23ClN2O4/c1-12-7-15(8-13(2)18(12)20)25-11-16-9-17(21-26-16)19(24)22-5-3-14(10-23)4-6-22/h7-9,14,23H,3-6,10-11H2,1-2H3
• InChIKey: LCLGKZTYHORKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methanol
• 别名: [1-({5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9179847
• LogD (pH = 7.4): 2.9179847
• Log P: 2.9179847
• 摩尔折射率: 100.3826 cm^3
• 极化性: 37.668842 Å^3
• 极化表面积: 75.8 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: 2.37
• LOG S: -5.03
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5