{4-[2-(morpholin-4-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 342484
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C17H24N2O4/c20-12-14-11-19(7-10-23-13-14)17(21)15-3-1-2-4-16(15)18-5-8-22-9-6-18/h1-4,14,20H,5-13H2
• InChIKey: RIWNSJILZXYRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(morpholin-4-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-(morpholin-4-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• 别名: [4-(2-morpholin-4-ylbenzoyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30596468
• LogD (pH = 7.4): 0.305965
• Log P: 0.30596504
• 摩尔折射率: 88.3571 cm^3
• 极化性: 33.296913 Å^3
• 极化表面积: 62.24 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: 1
• Log P: -1.69
• LOG S: -1.4
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3