4-chloro-2-hydroxy-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide

• ChemBase编号: 541500
• 分子式: C14H19ClN2O3
• 平均质量: 298.76526
• 单一同位素质量: 298.10842016
• SMILES: c1(C(=O)NCC2CN(CCOC2)C)c(cc(cc1)Cl)O
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C14H19ClN2O3/c1-17-4-5-20-9-10(8-17)7-16-14(19)12-3-2-11(15)6-13(12)18/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,16,19)
• InChIKey: CYPGRPFJDVPCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-hydroxy-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-2-hydroxy-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide
• 别名: 4-chloro-2-hydroxy-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.325785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6355692
• LogD (pH = 7.4): 0.8584271
• Log P: 0.9135545
• 摩尔折射率: 78.4698 cm^3
• 极化性: 30.0681 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.05
• LOG S: -3.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3