6-hydroxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 591773
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C16H21N3O4/c20-14-10-18(8-9-23-11-14)16(22)17-12-3-5-13(6-4-12)19-7-1-2-15(19)21/h3-6,14,20H,1-2,7-11H2,(H,17,22)
• InChIKey: MGHVTHAAEJEXCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.414885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19529322
• LogD (pH = 7.4): -0.19529362
• Log P: -0.19529322
• 摩尔折射率: 85.3023 cm^3
• 极化性: 32.187088 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.92
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2