3-(diphenylmethyl)-N-(3-ethoxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 394211
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(=NOC(C1)C(=O)NCCCOCC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOCCCNC(=O)C1ON=C(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-2-26-15-9-14-23-22(25)20-16-19(24-27-20)21(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,20-21H,2,9,14-16H2,1H3,(H,23,25)
• InChIKey: UIMDYGSIFUPPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-(3-ethoxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-(3-ethoxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-(3-ethoxypropyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.06456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.414967
• LogD (pH = 7.4): 3.419598
• Log P: 3.4196575
• 摩尔折射率: 105.2368 cm^3
• 极化性: 40.924873 Å^3
• 极化表面积: 59.92 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: 4.29
• LOG S: -4.64
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7