4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 717042
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(N2CC(OCCC2)CN2CCCC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-2-14-10-17-16(18-11-14)20-8-5-9-21-15(13-20)12-19-6-3-4-7-19/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: KWBOAMPWOSZIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8295551
• LogD (pH = 7.4): 0.90393674
• Log P: 2.1202238
• 摩尔折射率: 85.9093 cm^3
• 极化性: 32.45945 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.56
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4