6-(hydroxymethyl)-N-[3-(pyridin-3-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 689792
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(c2cnccc2)ccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-12-14-11-21(7-8-24-13-14)18(23)20-17-5-1-3-15(9-17)16-4-2-6-19-10-16/h1-6,9-10,14,22H,7-8,11-13H2,(H,20,23)
• InChIKey: UWKKQTQKGSKDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[3-(pyridin-3-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[3-(pyridin-3-yl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.247804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8409686
• LogD (pH = 7.4): 0.89869726
• Log P: 0.8994991
• 摩尔折射率: 92.2946 cm^3
• 极化性: 36.17864 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.15
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3