2-(3-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 771435
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N(C1CC(OCC1)(C)C)(Cc1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2)10-14(7-8-22-17)19(3)11-13-5-4-6-15(9-13)21-12-16(18)20/h4-6,9,14H,7-8,10-12H2,1-3H3,(H2,18,20)
• InChIKey: SQCQYVKVCCTXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2883687
• LogD (pH = 7.4): -0.9729028
• Log P: 1.0863498
• 摩尔折射率: 86.5032 cm^3
• 极化性: 33.955326 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6