3-(diphenylmethyl)-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 588744
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)CC=C
• InChI: InChI=1S/C23H22N2O2/c1-3-15-25(16-4-2)23(26)21-17-20(24-27-21)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h3-14,17,22H,1-2,15-16H2
• InChIKey: CSPYPENIQQKFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-5-carboxamide
• 别名: N,N-diallyl-3-(diphenylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6607847
• LogD (pH = 7.4): 4.6607847
• Log P: 4.6607847
• 摩尔折射率: 108.5576 cm^3
• 极化性: 40.67158 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.52
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 8