N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 317708
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H30N2O2/c1-22(2,26)15-13-17-5-9-19(10-6-17)21(25)23-16-14-18-7-11-20(12-8-18)24(3)4/h5-12,26H,13-16H2,1-4H3,(H,23,25)
• InChIKey: KBQRYNMEFBWVOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.979874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.730626
• LogD (pH = 7.4): 3.8303404
• Log P: 3.831772
• 摩尔折射率: 109.0582 cm^3
• 极化性: 41.0174 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8