N-(3-hydroxyadamantan-1-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 731791
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC12CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C19H27N3O4/c23-17(16-6-15(26-21-16)11-22-1-3-25-4-2-22)20-18-7-13-5-14(8-18)10-19(24,9-13)12-18/h6,13-14,24H,1-5,7-12H2,(H,20,23)
• InChIKey: BIUYVTUQVDOMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyadamantan-1-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-hydroxyadamantan-1-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(3-hydroxy-1-adamantyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.459319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.026594987
• LogD (pH = 7.4): 0.14162928
• Log P: 0.14426053
• 摩尔折射率: 95.8531 cm^3
• 极化性: 36.767677 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.12
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 4