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

• ChemBase编号: 477799
• 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)CCC1CN(CCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-23-10-2-3-14(13-23)4-9-19(24)21-12-17-11-18(25-22-17)15-5-7-16(20)8-6-15/h5-8,11,14H,2-4,9-10,12-13H2,1H3,(H,21,24)
• InChIKey: GXWULXTYCNAGTJ-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-3-yl)propanamide
• IUPAC传统名: N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-{[5-(4-chlorophenyl)-3-isoxazolyl]methyl}-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.712747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51078194
• LogD (pH = 7.4): 1.0382823
• Log P: 2.732899
• 摩尔折射率: 99.5389 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: 2.31
• LOG S: -3.81
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6