N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 677377
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(cc(no1)CNC(=O)CCC1N(C)CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NCc1noc(c1)c1ccc(cc1)Cl)CCC1CCCCN1C
• InChI: InChI=1S/C19H24ClN3O2/c1-23-11-3-2-4-17(23)9-10-19(24)21-13-16-12-18(25-22-16)14-5-7-15(20)8-6-14/h5-8,12,17H,2-4,9-11,13H2,1H3,(H,21,24)
• InChIKey: WPNSSXRRWFXQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{[5-(4-chlorophenyl)-3-isoxazolyl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.712025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52524763
• LogD (pH = 7.4): 0.7519143
• Log P: 2.862455
• 摩尔折射率: 99.4091 cm^3
• 极化性: 39.547516 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.92
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6