N-(adamantan-1-yl)-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 640947
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H26N2O4/c1-26-17-3-2-4-18(8-17)27-13-20-23-19(12-28-20)21(25)24-22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,12,14-16H,5-7,9-11,13H2,1H3,(H,24,25)
• InChIKey: DAQASYNEMLGYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-1-adamantyl-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.460574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9490073
• LogD (pH = 7.4): 2.949004
• Log P: 2.9490073
• 摩尔折射率: 102.8533 cm^3
• 极化性: 40.030266 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.66
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5