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

• ChemBase编号: 683793
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O3/c1-15-5-7-17(8-6-15)18-3-2-4-19(11-18)21-20(24)22-9-10-25-14-16(12-22)13-23/h2-8,11,16,23H,9-10,12-14H2,1H3,(H,21,24)
• InChIKey: XXFATPKVYZDNAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6305928
• LogD (pH = 7.4): 2.6305923
• Log P: 2.6305928
• 摩尔折射率: 99.4927 cm^3
• 极化性: 38.846313 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.43
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3