N-(5-carbamoyl-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 464375
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(C(=O)N)ccc1C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C14H19N3O4/c1-9-2-3-10(13(15)19)6-12(9)16-14(20)17-4-5-21-8-11(18)7-17/h2-3,6,11,18H,4-5,7-8H2,1H3,(H2,15,19)(H,16,20)
• InChIKey: GKNRBMJBQYKVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-carbamoyl-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(5-carbamoyl-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-methylphenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.130739
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16001157
• LogD (pH = 7.4): -0.16001165
• Log P: -0.16001093
• 摩尔折射率: 78.5477 cm^3
• 极化性: 28.97336 Å^3
• 极化表面积: 104.89 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: 3
• Log P: -0.95
• LOG S: -1.84
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 2