N-(2,2-dimethyloxan-4-yl)-N-ethyl-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 701103
• 分子式: C16H29NO3
• 平均质量: 283.40636
• 单一同位素质量: 283.21474379
• SMILES: C(=O)(C1(COC)CCC1)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: COCC1(CCC1)C(=O)N(C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C16H29NO3/c1-5-17(13-7-10-20-15(2,3)11-13)14(18)16(12-19-4)8-6-9-16/h13H,5-12H2,1-4H3
• InChIKey: YWJIIFLXIZFCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5749425
• LogD (pH = 7.4): 1.574944
• Log P: 1.5749441
• 摩尔折射率: 79.5675 cm^3
• 极化性: 31.338503 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.74
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5