N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 669981
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)CN1CCN(CCC1)C
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C17H33N3O2/c1-5-20(15-7-12-22-17(2,3)13-15)16(21)14-19-9-6-8-18(4)10-11-19/h15H,5-14H2,1-4H3
• InChIKey: CFFHZUBHBIKUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.79088
• LogD (pH = 7.4): -1.0501268
• Log P: 0.23078735
• 摩尔折射率: 90.8849 cm^3
• 极化性: 35.535538 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.07
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4