2-(dimethylamino)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 730768
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(C(=O)N(Cc2nocc2)C)c(N(C)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1N(C)C)Cc1ccon1
• InChI: InChI=1S/C14H17N3O2/c1-16(2)13-7-5-4-6-12(13)14(18)17(3)10-11-8-9-19-15-11/h4-9H,10H2,1-3H3
• InChIKey: XRWAAVGUUVAMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 2-(dimethylamino)-N-(isoxazol-3-ylmethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5494391
• LogD (pH = 7.4): 1.5497683
• Log P: 1.5497725
• 摩尔折射率: 74.8908 cm^3
• 极化性: 27.251999 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.39
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4