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

• ChemBase编号: 824619
• 分子式: C29H30N2O2
• 平均质量: 438.5607
• 单一同位素质量: 438.23072821
• SMILES: c1(cc(ccc1OCC(=O)NC(c1c2c(ccc1)cccc2)C)c1ccccc1)CN(C)C
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)C)COc1ccc(cc1CN(C)C)c1ccccc1
• InChI: InChI=1S/C29H30N2O2/c1-21(26-15-9-13-23-12-7-8-14-27(23)26)30-29(32)20-33-28-17-16-24(18-25(28)19-31(2)3)22-10-5-4-6-11-22/h4-18,21H,19-20H2,1-3H3,(H,30,32)
• InChIKey: DOMBTVMHHMFAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[1-(naphthalen-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[1-(naphthalen-1-yl)ethyl]acetamide
• 别名: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-[1-(1-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.994639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7929935
• LogD (pH = 7.4): 4.5671277
• Log P: 5.429438
• 摩尔折射率: 134.4852 cm^3
• 极化性: 54.859627 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.9
• LOG S: -5.91
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7