N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(hydroxymethyl)pyridine-2-carboxamide

• ChemBase编号: 547758
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNC(=O)c1nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-21(2)16-22(10-13-27-21,18-6-4-3-5-7-18)9-12-24-20(26)19-14-17(15-25)8-11-23-19/h3-8,11,14,25H,9-10,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: NWCWMXIOGLSBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(hydroxymethyl)pyridine-2-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-4-(hydroxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3677812
• LogD (pH = 7.4): 2.3677948
• Log P: 2.367795
• 摩尔折射率: 105.9187 cm^3
• 极化性: 40.852303 Å^3
• 极化表面积: 71.45 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: 2
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6