N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 770914
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(c2cc(C(=O)C)ccc2)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H22N2O4/c1-14(23)16-3-2-4-17(11-16)15-5-7-18(8-6-15)21-20(25)22-9-10-26-13-19(24)12-22/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: MJBABIBMMCMRNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.275649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6808002
• LogD (pH = 7.4): 1.6807997
• Log P: 1.6808003
• 摩尔折射率: 99.9671 cm^3
• 极化性: 38.966187 Å^3
• 极化表面积: 78.87 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: 1.22
• LOG S: -2.83
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3