2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 461306
• 分子式: C27H30N2O2
• 平均质量: 414.5393
• 单一同位素质量: 414.23072821
• SMILES: c1(cc(ccc1OCC(=O)NC1c2c(CCC1)cccc2)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC1CCCc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C27H30N2O2/c1-29(2)18-23-17-22(20-9-4-3-5-10-20)15-16-26(23)31-19-27(30)28-25-14-8-12-21-11-6-7-13-24(21)25/h3-7,9-11,13,15-17,25H,8,12,14,18-19H2,1-2H3,(H,28,30)
• InChIKey: UTBSTIYWDYLFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.793979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3757346
• LogD (pH = 7.4): 4.149869
• Log P: 5.0121794
• 摩尔折射率: 125.798 cm^3
• 极化性: 50.125847 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.39
• LOG S: -5.07
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6