4-(2-methyl-4-phenylpyridine-3-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 669179
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N2CC(O)COCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: OC1COCCN(C1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C18H20N2O3/c1-13-17(18(22)20-9-10-23-12-15(21)11-20)16(7-8-19-13)14-5-3-2-4-6-14/h2-8,15,21H,9-12H2,1H3
• InChIKey: OGRUYXHOPKIGBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-4-phenylpyridine-3-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-methyl-4-phenylpyridine-3-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8777539
• LogD (pH = 7.4): 0.98180884
• Log P: 0.98332596
• 摩尔折射率: 87.5376 cm^3
• 极化性: 34.76631 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2