3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 780252
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1oc(cc1CCC)CNC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-5-18-15-20(27-23-18)16-22-21(26)8-9-24-10-12-25(13-11-24)19-7-4-6-17(2)14-19/h4,6-7,14-15H,3,5,8-13,16H2,1-2H3,(H,22,26)
• InChIKey: RWRFGWQNMKCBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[(3-propyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.760526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37341774
• LogD (pH = 7.4): 2.1395836
• Log P: 2.8590546
• 摩尔折射率: 108.8323 cm^3
• 极化性: 40.989716 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.02
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8