N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 781843
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1cccc(c1)OC)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H32N2O5/c1-30-20-3-2-4-21(10-20)31-15-22-11-23(26-32-22)24(29)27(5-6-28)16-25-12-17-7-18(13-25)9-19(8-17)14-25/h2-4,10-11,17-19,28H,5-9,12-16H2,1H3
• InChIKey: BMVSQXOWYFCHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1-adamantylmethyl)-N-(2-hydroxyethyl)-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0865533
• LogD (pH = 7.4): 3.0865533
• Log P: 3.0865533
• 摩尔折射率: 119.8931 cm^3
• 极化性: 46.18694 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.31
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 8