4-[(2-ethylpyrimidin-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 725975
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(nccc1)CC1OCCCN(C1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H23N5O/c1-2-16-17-7-5-14(19-16)11-20-8-4-10-22-15(12-20)13-21-9-3-6-18-21/h3,5-7,9,15H,2,4,8,10-13H2,1H3
• InChIKey: LUTCMJLAVQPHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(1H-pyrazol-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): -0.061766595
• LogD (pH = 7.4): 1.1727114
• Log P: 1.2734128
• 摩尔折射率: 96.5966 cm^3
• 极化性: 32.847 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.1
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5