benzyl({[3-(3-ethyl-4-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine

• ChemBase编号: 732549
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CC(N(CC2)C)CC)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CCC1CN(CCN1C)C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-4-17-14-24(11-10-23(17)3)20(25)19-12-18(26-21-19)15-22(2)13-16-8-6-5-7-9-16/h5-9,12,17H,4,10-11,13-15H2,1-3H3
• InChIKey: RRPVBLSVOBVGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[3-(3-ethyl-4-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• IUPAC传统名: benzyl({[3-(3-ethyl-4-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• 别名: N-benzyl-1-{3-[(3-ethyl-4-methylpiperazin-1-yl)carbonyl]isoxazol-5-yl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7608388
• LogD (pH = 7.4): 2.055689
• Log P: 2.393722
• 摩尔折射率: 104.0255 cm^3
• 极化性: 39.480984 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.53
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6