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

• ChemBase编号: 338050
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(=NOC(C1)C(=O)NCC1CCOCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C23H26N2O3/c26-23(24-16-17-11-13-27-14-12-17)21-15-20(25-28-21)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,21-22H,11-16H2,(H,24,26)
• InChIKey: MMQIPOQEVCDNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-(oxan-4-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-(oxan-4-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.028508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4660292
• LogD (pH = 7.4): 3.4715807
• Log P: 3.471652
• 摩尔折射率: 107.8728 cm^3
• 极化性: 42.037346 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.29
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6