N-(cyclohexylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide

• ChemBase编号: 440905
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: c1(cc(ccc1OCC(=O)NCC1CCCCC1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCC1CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C24H32N2O2/c1-26(2)17-22-15-21(20-11-7-4-8-12-20)13-14-23(22)28-18-24(27)25-16-19-9-5-3-6-10-19/h4,7-8,11-15,19H,3,5-6,9-10,16-18H2,1-2H3,(H,25,27)
• InChIKey: ODSPVGMJEHPEKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7767516
• LogD (pH = 7.4): 3.550886
• Log P: 4.4131966
• 摩尔折射率: 114.7486 cm^3
• 极化性: 46.113724 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.19
• LOG S: -4.4
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7