4-{[3-(morpholin-4-yl)phenyl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 661679
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(c2cc(CN3CC(O)COCC3)ccc2)CCOCC1
• Canonical SMILES: OC1COCCN(C1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C16H24N2O3/c19-16-12-17(4-7-21-13-16)11-14-2-1-3-15(10-14)18-5-8-20-9-6-18/h1-3,10,16,19H,4-9,11-13H2
• InChIKey: QNLHINNWNNEPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(morpholin-4-yl)phenyl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[3-(morpholin-4-yl)phenyl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-(3-morpholin-4-ylbenzyl)-1,4-oxazepan-6-ol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.71
• LOG S: -0.93
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.4850562
• LogD (pH = 7.4): 0.27579448
• Log P: 0.9553506
• 摩尔折射率: 83.1408 cm^3
• 极化性: 31.954756 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.097336
• 质子受体: 5
• 质子供体: 1