N-cyclohexyl-N-(2-hydroxyethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 414367
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(C(=O)N(C2CCCCC2)CCO)noc(c1)CN1CCOCC1
• Canonical SMILES: OCCN(C(=O)c1noc(c1)CN1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C17H27N3O4/c21-9-6-20(14-4-2-1-3-5-14)17(22)16-12-15(24-18-16)13-19-7-10-23-11-8-19/h12,14,21H,1-11,13H2
• InChIKey: MFDOYVHWZVWSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxyethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxyethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclohexyl-N-(2-hydroxyethyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60312384
• LogD (pH = 7.4): 0.7710772
• Log P: 0.77369994
• 摩尔折射率: 90.801 cm^3
• 极化性: 34.53525 Å^3
• 极化表面积: 79.04 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: -1.31
• LOG S: -1.85
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6