N-cyclohexyl-N-[2-(dimethylamino)ethyl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 429666
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(C(=O)N(CCN(C)C)C2CCCCC2)ncoc1C
• Canonical SMILES: CN(CCN(C(=O)c1ncoc1C)C1CCCCC1)C
• InChI: InChI=1S/C15H25N3O2/c1-12-14(16-11-20-12)15(19)18(10-9-17(2)3)13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3
• InChIKey: CBNHNUVPMLHASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(dimethylamino)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(dimethylamino)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-cyclohexyl-N-[2-(dimethylamino)ethyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2374362
• LogD (pH = 7.4): 0.5180226
• Log P: 1.6164563
• 摩尔折射率: 79.4502 cm^3
• 极化性: 30.138561 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5