N-[(3-{2-[(dimethylamino)methyl]phenyl}phenyl)methyl]acetamide

• ChemBase编号: 315790
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(c(c2cc(CNC(=O)C)ccc2)cccc1)CN(C)C
• Canonical SMILES: CN(Cc1ccccc1c1cccc(c1)CNC(=O)C)C
• InChI: InChI=1S/C18H22N2O/c1-14(21)19-12-15-7-6-9-16(11-15)18-10-5-4-8-17(18)13-20(2)3/h4-11H,12-13H2,1-3H3,(H,19,21)
• InChIKey: ZRDDONNWRNOLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-{2-[(dimethylamino)methyl]phenyl}phenyl)methyl]acetamide
• IUPAC传统名: N-[(3-{2-[(dimethylamino)methyl]phenyl}phenyl)methyl]acetamide
• 别名: N-({2'-[(dimethylamino)methyl]biphenyl-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.14115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8553976
• LogD (pH = 7.4): 0.4938201
• Log P: 2.506483
• 摩尔折射率: 87.6541 cm^3
• 极化性: 35.14905 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.19
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5