4-{[butyl(methyl)amino]methyl}-N-(dimethyl-1,2-oxazol-4-yl)benzamide

• ChemBase编号: 741084
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(NC(=O)c2ccc(CN(CCCC)C)cc2)c(onc1C)C
• Canonical SMILES: CCCCN(Cc1ccc(cc1)C(=O)Nc1c(C)noc1C)C
• InChI: InChI=1S/C18H25N3O2/c1-5-6-11-21(4)12-15-7-9-16(10-8-15)18(22)19-17-13(2)20-23-14(17)3/h7-10H,5-6,11-12H2,1-4H3,(H,19,22)
• InChIKey: LPKHDFUCTAQWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[butyl(methyl)amino]methyl}-N-(dimethyl-1,2-oxazol-4-yl)benzamide
• IUPAC传统名: 4-{[butyl(methyl)amino]methyl}-N-(dimethyl-1,2-oxazol-4-yl)benzamide
• 别名: 4-{[butyl(methyl)amino]methyl}-N-(3,5-dimethylisoxazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.795466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22979991
• LogD (pH = 7.4): 1.3046646
• Log P: 2.9049048
• 摩尔折射率: 95.191 cm^3
• 极化性: 35.015293 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7