4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 335763
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(N2CC(OCCC2)CN2CCCC2)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H26N4O2/c1-21-12-14-9-16(18-13-17-14)20-7-4-8-22-15(11-20)10-19-5-2-3-6-19/h9,13,15H,2-8,10-12H2,1H3
• InChIKey: LFACEKMJNYDPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.966154
• LogD (pH = 7.4): -0.23796286
• Log P: 1.0351539
• 摩尔折射率: 87.6795 cm^3
• 极化性: 33.228703 Å^3
• 极化表面积: 50.72 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: 0.3
• LOG S: -0.85
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5