N-(2-benzylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 395112
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c(Cc2ccccc2)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c22-17-13-21(10-11-24-14-17)19(23)20-18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-9,17,22H,10-14H2,(H,20,23)
• InChIKey: SVZYSUAFJBGJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-benzylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(2-benzylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-(2-benzylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2505045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5677214
• LogD (pH = 7.4): 2.567721
• Log P: 2.5677214
• 摩尔折射率: 94.1653 cm^3
• 极化性: 35.64906 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: 1.7
• LOG S: -3.03
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3