N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 335994
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N5O3/c1-17(2,3)15-8-12(19-20-15)10-18-16(23)14-9-13(25-21-14)11-22-4-6-24-7-5-22/h8-9H,4-7,10-11H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: HJYRBUHTOGXQAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.200357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1489904
• LogD (pH = 7.4): 1.317779
• Log P: 1.3204201
• 摩尔折射率: 95.0692 cm^3
• 极化性: 35.43406 Å^3
• 极化表面积: 96.28 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: 2
• Log P: -0.45
• LOG S: -2.65
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 6