N-[(3-chlorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 622453
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-21(10-13-4-2-5-14(19)8-13)18(24)17-9-16(25-20-17)12-22-7-3-6-15(23)11-22/h2,4-5,8-9,15,23H,3,6-7,10-12H2,1H3
• InChIKey: XYRGSYSGAZMMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(3-chlorobenzyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5241332
• LogD (pH = 7.4): 1.854749
• Log P: 1.9870121
• 摩尔折射率: 97.3409 cm^3
• 极化性: 36.80505 Å^3
• 极化表面积: 69.81 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: -0.19
• LOG S: -3.0
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5