5-(morpholin-4-ylmethyl)-N-[phenyl(pyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 650131
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-21(19-14-18(28-24-19)15-25-10-12-27-13-11-25)23-20(16-4-2-1-3-5-16)17-6-8-22-9-7-17/h1-9,14,20H,10-13,15H2,(H,23,26)
• InChIKey: RCJICKPRAFRCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[phenyl(pyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[phenyl(pyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[phenyl(pyridin-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.254503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4547983
• LogD (pH = 7.4): 1.7277011
• Log P: 1.7318962
• 摩尔折射率: 105.3363 cm^3
• 极化性: 39.981167 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.23
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6