N-[2-(dimethylamino)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 396729
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: C(=O)(N(CCN(C)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C17H28N2O2/c1-17(2,21)11-10-14-6-8-15(9-7-14)16(20)19(5)13-12-18(3)4/h6-9,21H,10-13H2,1-5H3
• InChIKey: MSKBTGGGLKJXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90177774
• LogD (pH = 7.4): 0.85353315
• Log P: 1.9529146
• 摩尔折射率: 88.1778 cm^3
• 极化性: 33.643723 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.14
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7