N-(2-chloropyridin-3-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 829211
• 分子式: C12H16ClN3O3
• 平均质量: 285.72674
• 单一同位素质量: 285.08801907
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c(nccc1)Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C12H16ClN3O3/c13-11-10(2-1-3-14-11)15-12(18)16-4-5-19-8-9(6-16)7-17/h1-3,9,17H,4-8H2,(H,15,18)
• InChIKey: ORQNDEGJHXDQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloropyridin-3-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(2-chloropyridin-3-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(2-chloropyridin-3-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.265619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07648977
• LogD (pH = 7.4): 0.0764393
• Log P: 0.07649559
• 摩尔折射率: 73.0245 cm^3
• 极化性: 27.293455 Å^3
• 极化表面积: 74.69 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: -0.54
• LOG S: -2.13
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2