3-[(4-methoxyphenyl)methyl]-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 362153
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: C1(ON=C(C1)Cc1ccc(cc1)OC)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C23H28N4O4/c1-29-20-6-4-17(5-7-20)13-19-14-22(31-26-19)23(28)25-16-21(18-3-2-8-24-15-18)27-9-11-30-12-10-27/h2-8,15,21-22H,9-14,16H2,1H3,(H,25,28)
• InChIKey: VQTKVXPZZKDVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(4-methoxybenzyl)-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.604905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3055757
• LogD (pH = 7.4): 1.5773147
• Log P: 1.5821155
• 摩尔折射率: 115.5925 cm^3
• 极化性: 45.194305 Å^3
• 极化表面积: 85.28 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: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.56
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 7