benzyl({[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine

• ChemBase编号: 784804
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-3-4-11-18-12-8-13-24(18)21(25)20-14-19(26-22-20)16-23(2)15-17-9-6-5-7-10-17/h5-10,12,14,18H,3-4,11,13,15-16H2,1-2H3
• InChIKey: HOIARZDTMHJDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• IUPAC传统名: benzyl({[3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• 别名: N-benzyl-1-{3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazol-5-yl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2281709
• LogD (pH = 7.4): 3.6291766
• Log P: 3.7914305
• 摩尔折射率: 105.527 cm^3
• 极化性: 39.554535 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8