3-[(dimethylamino)methyl]-N-(2-methoxy-6-methylphenyl)benzamide

• ChemBase编号: 857467
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N(C(=O)c1cc(CN(C)C)ccc1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN(C)C)C
• InChI: InChI=1S/C18H22N2O2/c1-13-7-5-10-16(22-4)17(13)19-18(21)15-9-6-8-14(11-15)12-20(2)3/h5-11H,12H2,1-4H3,(H,19,21)
• InChIKey: SWPUAURKAKJNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-(2-methoxy-6-methylphenyl)benzamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-(2-methoxy-6-methylphenyl)benzamide
• 别名: 3-[(dimethylamino)methyl]-N-(2-methoxy-6-methylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.759196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69225425
• LogD (pH = 7.4): 2.4660099
• Log P: 3.3622775
• 摩尔折射率: 91.6386 cm^3
• 极化性: 34.275536 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5