N-(adamantan-1-ylmethyl)-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 547048
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: c1(C(=O)N(CC23CC4CC(C3)CC(C2)C4)C)onc(c1)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1onc(c1)CCc1ccccc1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H30N2O2/c1-26(16-24-13-18-9-19(14-24)11-20(10-18)15-24)23(27)22-12-21(25-28-22)8-7-17-5-3-2-4-6-17/h2-6,12,18-20H,7-11,13-16H2,1H3
• InChIKey: OLNQLASZATWHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.391952
• LogD (pH = 7.4): 4.391953
• Log P: 4.391953
• 摩尔折射率: 110.3482 cm^3
• 极化性: 42.184536 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.27
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6