N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 444173
• 分子式: C18H24ClN3O4
• 平均质量: 381.85386
• 单一同位素质量: 381.14553394
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(C(=O)N2CCCCC2)ccc1Cl
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cc(ccc1Cl)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H24ClN3O4/c19-15-5-4-13(17(24)21-6-2-1-3-7-21)10-16(15)20-18(25)22-8-9-26-12-14(23)11-22/h4-5,10,14,23H,1-3,6-9,11-12H2,(H,20,25)
• InChIKey: GMIBHCLBZRXNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.888314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2283304
• LogD (pH = 7.4): 1.2283173
• Log P: 1.2283306
• 摩尔折射率: 100.2467 cm^3
• 极化性: 37.590702 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: -0.04
• LOG S: -3.26
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2