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

• ChemBase编号: 726533
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccccc1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H28N2O3/c1-25(15-23-11-16-7-17(12-23)9-18(8-16)13-23)22(26)21-10-20(28-24-21)14-27-19-5-3-2-4-6-19/h2-6,10,16-18H,7-9,11-15H2,1H3
• InChIKey: VCPQZGKIJIUYQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9343266
• LogD (pH = 7.4): 3.9343266
• Log P: 3.9343266
• 摩尔折射率: 107.1376 cm^3
• 极化性: 41.17863 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.45
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6