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

• ChemBase编号: 572753
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(NC(=O)C2CCCC2)ccc1C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cc(ccc1C)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-13-6-7-15(20-18(24)14-4-2-3-5-14)10-17(13)21-19(25)22-8-9-26-12-16(23)11-22/h6-7,10,14,16,23H,2-5,8-9,11-12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: BEZLZXZPHKODJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopentaneamido-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(5-cyclopentaneamido-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-{5-[(cyclopentylcarbonyl)amino]-2-methylphenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.150821
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8959926
• LogD (pH = 7.4): 1.8959919
• Log P: 1.8959928
• 摩尔折射率: 100.9335 cm^3
• 极化性: 37.611633 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 1.08
• LOG S: -2.76
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3