N-(2-chloro-5-methylphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 792348
• 分子式: C14H19ClN2O3
• 平均质量: 298.76526
• 单一同位素质量: 298.10842016
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C14H19ClN2O3/c1-10-2-3-12(15)13(6-10)16-14(19)17-4-5-20-9-11(7-17)8-18/h2-3,6,11,18H,4-5,7-9H2,1H3,(H,16,19)
• InChIKey: XKIIDHLQBIVCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-methylphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(2-chloro-5-methylphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(2-chloro-5-methylphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.059128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5874121
• LogD (pH = 7.4): 1.5874032
• Log P: 1.5874122
• 摩尔折射率: 79.1613 cm^3
• 极化性: 29.832941 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 0.8
• LOG S: -2.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2