2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[1-(naphthalen-1-yl)ethyl]acetamide

• ChemBase编号: 776118
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NC(c1c2c(ccc1)cccc2)C)CN(C)C
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)C)COc1ccc(cc1CN(C)C)c1ncccn1
• InChI: InChI=1S/C27H28N4O2/c1-19(23-11-6-9-20-8-4-5-10-24(20)23)30-26(32)18-33-25-13-12-21(16-22(25)17-31(2)3)27-28-14-7-15-29-27/h4-16,19H,17-18H2,1-3H3,(H,30,32)
• InChIKey: GVHRKFWIILISAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[1-(naphthalen-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[1-(naphthalen-1-yl)ethyl]acetamide
• 别名: 2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]-N-[1-(1-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.658632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7393681
• LogD (pH = 7.4): 3.5174007
• Log P: 4.239018
• 摩尔折射率: 141.4244 cm^3
• 极化性: 52.27513 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.03
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7