N-{[3-(dimethylamino)phenyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 674699
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(NCc1cc(N(C)C)ccc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cccc(c1)N(C)C
• InChI: InChI=1S/C21H28N2O2/c1-21(2,25)12-11-16-7-5-9-18(13-16)20(24)22-15-17-8-6-10-19(14-17)23(3)4/h5-10,13-14,25H,11-12,15H2,1-4H3,(H,22,24)
• InChIKey: REOFLHQZIRHQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)phenyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{[3-(dimethylamino)phenyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[3-(dimethylamino)benzyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.875742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4744692
• LogD (pH = 7.4): 3.5421755
• Log P: 3.5431108
• 摩尔折射率: 104.3032 cm^3
• 极化性: 39.17113 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7