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

• ChemBase编号: 605911
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1cnccc1)CO
• Canonical SMILES: OCC(c1cccnc1)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H20N4O4/c21-11-15(12-2-1-3-17-9-12)18-16(22)14-8-13(24-19-14)10-20-4-6-23-7-5-20/h1-3,8-9,15,21H,4-7,10-11H2,(H,18,22)
• InChIKey: HNLUYCDETNUNQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.227637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9202057
• LogD (pH = 7.4): -0.68623614
• Log P: -0.68267894
• 摩尔折射率: 87.016 cm^3
• 极化性: 32.9263 Å^3
• 极化表面积: 100.72 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: 7
• 质子供体: 2
• Log P: -2.25
• LOG S: 0.29
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 6