4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 331555
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(onc(c1)C)CN1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H27N3O2/c1-14-10-15(21-17-14)11-19-8-5-9-20-16(13-19)12-18-6-3-2-4-7-18/h10,16H,2-9,11-13H2,1H3
• InChIKey: JHNLZGZDPCWSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-methylisoxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7698085
• LogD (pH = 7.4): -0.5578387
• Log P: 1.1007963
• 摩尔折射率: 84.2829 cm^3
• 极化性: 32.457 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.08
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4