2-(2-{3-[1-(dimethylamino)ethyl]phenyl}-4-methylphenoxy)acetamide

• ChemBase编号: 326481
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c2cc(C(N(C)C)C)ccc2)c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1c1cccc(c1)C(N(C)C)C)C
• InChI: InChI=1S/C19H24N2O2/c1-13-8-9-18(23-12-19(20)22)17(10-13)16-7-5-6-15(11-16)14(2)21(3)4/h5-11,14H,12H2,1-4H3,(H2,20,22)
• InChIKey: IHSDTCYUDCXGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[1-(dimethylamino)ethyl]phenyl}-4-methylphenoxy)acetamide
• IUPAC传统名: 2-(2-{3-[1-(dimethylamino)ethyl]phenyl}-4-methylphenoxy)acetamide
• 别名: 2-({3'-[1-(dimethylamino)ethyl]-5-methylbiphenyl-2-yl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.77957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34017667
• LogD (pH = 7.4): 1.0474426
• Log P: 3.0052338
• 摩尔折射率: 93.5669 cm^3
• 极化性: 37.545303 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.64
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6