N-benzyl-6-hydroxy-1,4-diazepane-1-carboxamide

• ChemBase编号: 787624
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(N1CC(O)CNCC1)NCc1ccccc1
• Canonical SMILES: OC1CNCCN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C13H19N3O2/c17-12-9-14-6-7-16(10-12)13(18)15-8-11-4-2-1-3-5-11/h1-5,12,14,17H,6-10H2,(H,15,18)
• InChIKey: PLWRKSTVTHJZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-hydroxy-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-benzyl-6-hydroxy-1,4-diazepane-1-carboxamide
• 别名: N-benzyl-6-hydroxy-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.434912
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5782828
• LogD (pH = 7.4): -0.8448323
• Log P: -0.13459584
• 摩尔折射率: 69.1632 cm^3
• 极化性: 26.980904 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 0.04
• LOG S: -2.36
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2