5-(morpholin-4-ylmethyl)-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 338199
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC(c1ccncn1)C
• InChI: InChI=1S/C15H19N5O3/c1-11(13-2-3-16-10-17-13)18-15(21)14-8-12(23-19-14)9-20-4-6-22-7-5-20/h2-3,8,10-11H,4-7,9H2,1H3,(H,18,21)
• InChIKey: LPSGCLUBNUVLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27880996
• LogD (pH = 7.4): -0.11058021
• Log P: -0.10794577
• 摩尔折射率: 83.8464 cm^3
• 极化性: 31.414007 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.44
• LOG S: -0.74
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5