2-{2-[(dimethylamino)methyl]-4-(pyridin-3-yl)phenoxy}-N-(2-phenylethyl)acetamide

• ChemBase编号: 513318
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(cc(ccc1OCC(=O)NCCc1ccccc1)c1cnccc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-27(2)17-22-15-20(21-9-6-13-25-16-21)10-11-23(22)29-18-24(28)26-14-12-19-7-4-3-5-8-19/h3-11,13,15-16H,12,14,17-18H2,1-2H3,(H,26,28)
• InChIKey: XTQNURDTGOGHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-(pyridin-3-yl)phenoxy}-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-(pyridin-3-yl)phenoxy}-N-(2-phenylethyl)acetamide
• 别名: 2-[2-[(dimethylamino)methyl]-4-(3-pyridinyl)phenoxy]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.248431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4217261
• LogD (pH = 7.4): 2.2521303
• Log P: 3.0943754
• 摩尔折射率: 116.2143 cm^3
• 极化性: 46.325344 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8