N-(1-ethoxy-2-methylpropan-2-yl)-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 551667
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: C(=O)(NC(COCC)(C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CCOCC(NC(=O)c1ccc(cc1)CCC(O)(C)C)(C)C
• InChI: InChI=1S/C18H29NO3/c1-6-22-13-17(2,3)19-16(20)15-9-7-14(8-10-15)11-12-18(4,5)21/h7-10,21H,6,11-13H2,1-5H3,(H,19,20)
• InChIKey: GVJZPEHDLWCJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethoxy-2-methylpropan-2-yl)-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-(1-ethoxy-2-methylpropan-2-yl)-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(2-ethoxy-1,1-dimethylethyl)-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.072244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.717578
• LogD (pH = 7.4): 2.7175782
• Log P: 2.7175782
• 摩尔折射率: 90.1111 cm^3
• 极化性: 34.64842 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.54
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8