N-[2-(diethylamino)ethyl]-3-(diphenylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 318346
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C23H27N3O2/c1-3-26(4-2)16-15-24-23(27)21-17-20(25-28-21)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,24,27)
• InChIKey: AKJHPMMALPBXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-3-(diphenylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-3-(diphenylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-3-(diphenylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.391637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48550594
• LogD (pH = 7.4): 2.058878
• Log P: 3.7068694
• 摩尔折射率: 112.8518 cm^3
• 极化性: 42.67416 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.06
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6