3-(3-chloro-1,2-oxazol-5-yl)-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 830816
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C19H23ClN2O4/c1-24-15-4-6-16(7-5-15)25-13-14-3-2-10-22(12-14)19(23)9-8-17-11-18(20)21-26-17/h4-7,11,14H,2-3,8-10,12-13H2,1H3
• InChIKey: NCZRLLAMXRMJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-3-[(4-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6455305
• LogD (pH = 7.4): 2.6455307
• Log P: 2.6455307
• 摩尔折射率: 100.0884 cm^3
• 极化性: 38.166637 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7