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

• ChemBase编号: 748809
• 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)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C21H30N4O2/c1-23(14-17-9-5-4-6-10-17)16-19-13-20(22-27-19)21(26)25(3)15-18-11-7-8-12-24(18)2/h4-6,9-10,13,18H,7-8,11-12,14-16H2,1-3H3
• InChIKey: PKVKHFUSXHWQAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5405971
• LogD (pH = 7.4): 1.6176176
• Log P: 2.5362828
• 摩尔折射率: 108.8639 cm^3
• 极化性: 41.32242 Å^3
• 极化表面积: 52.82 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: 0
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7