5-{[benzyl(methyl)amino]methyl}-N-[1-(1-methylpiperidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 752615
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(C1CCN(CC1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(C1CCN(CC1)C)C)Cc1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-16(18-9-11-24(2)12-10-18)22-21(26)20-13-19(27-23-20)15-25(3)14-17-7-5-4-6-8-17/h4-8,13,16,18H,9-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: SGBICHRIVPDRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(1-methylpiperidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(1-methylpiperidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(1-methylpiperidin-4-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.337851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.499903
• LogD (pH = 7.4): 0.47333756
• Log P: 2.2878108
• 摩尔折射率: 108.8238 cm^3
• 极化性: 41.322464 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7