2-[3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 532957
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(C1)(C)C)(CN(Cc1cc(OCC(=O)N)ccc1)C)c1ccccc1
• Canonical SMILES: CN(CC1(CC1(C)C)c1ccccc1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C22H28N2O2/c1-21(2)15-22(21,18-9-5-4-6-10-18)16-24(3)13-17-8-7-11-19(12-17)26-14-20(23)25/h4-12H,13-16H2,1-3H3,(H2,23,25)
• InChIKey: LAOFGJBTXHQVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(3-{[[(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.648551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.013700051
• LogD (pH = 7.4): 1.422489
• Log P: 3.3074603
• 摩尔折射率: 104.4295 cm^3
• 极化性: 40.953884 Å^3
• 极化表面积: 55.56 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: 4.02
• LOG S: -5.2
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 8