N-({3-[(dimethylamino)methyl]phenyl}methyl)-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 346593
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(NCc1cc(CN(C)C)ccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1cccc(c1)CN(C)C
• InChI: InChI=1S/C19H24N2O2/c1-21(2)14-17-6-4-5-16(11-17)13-20-19(22)12-15-7-9-18(23-3)10-8-15/h4-11H,12-14H2,1-3H3,(H,20,22)
• InChIKey: KLXOALSQCNNCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-2-(4-methoxyphenyl)acetamide
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.596938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6147201
• LogD (pH = 7.4): 1.0202224
• Log P: 2.535926
• 摩尔折射率: 93.703 cm^3
• 极化性: 36.2291 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5