6-hydroxy-N-[3-(2-methoxyphenyl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 717145
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C19H22N2O4/c1-24-18-8-3-2-7-17(18)14-5-4-6-15(11-14)20-19(23)21-9-10-25-13-16(22)12-21/h2-8,11,16,22H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: FERQQHSJSBEKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-[3-(2-methoxyphenyl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-[3-(2-methoxyphenyl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-(2'-methoxybiphenyl-3-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1728115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9654815
• LogD (pH = 7.4): 1.9654808
• Log P: 1.9654815
• 摩尔折射率: 96.0275 cm^3
• 极化性: 37.752693 Å^3
• 极化表面积: 71.03 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: 1.14
• LOG S: -2.67
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3