N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-propylpyridine-4-carboxamide

• ChemBase编号: 575170
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C18H28N2O2/c1-5-7-15-12-14(8-10-19-15)17(21)20(6-2)16-9-11-22-18(3,4)13-16/h8,10,12,16H,5-7,9,11,13H2,1-4H3
• InChIKey: GRYPVDQBIVBGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-propylpyridine-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-propylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3359761
• LogD (pH = 7.4): 2.345069
• Log P: 2.3451862
• 摩尔折射率: 88.8734 cm^3
• 极化性: 34.245667 Å^3
• 极化表面积: 42.43 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: 2.26
• LOG S: -3.35
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5