2-{[(2,2-dimethyloxan-4-yl)methyl](methyl)amino}-N,2-dimethylpropanamide

• ChemBase编号: 696256
• 分子式: C14H28N2O2
• 平均质量: 256.38432
• 单一同位素质量: 256.21507815
• SMILES: C(N(CC1CC(OCC1)(C)C)C)(C(=O)NC)(C)C
• Canonical SMILES: CNC(=O)C(N(CC1CCOC(C1)(C)C)C)(C)C
• InChI: InChI=1S/C14H28N2O2/c1-13(2)9-11(7-8-18-13)10-16(6)14(3,4)12(17)15-5/h11H,7-10H2,1-6H3,(H,15,17)
• InChIKey: HKCQMBNVNZNBIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.053656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.97714
• LogD (pH = 7.4): -0.3673488
• Log P: 1.2053549
• 摩尔折射率: 74.3493 cm^3
• 极化性: 29.212204 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4