4-{2-[(2-methyl-6-propylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane

• ChemBase编号: 707172
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: n1c(cc(nc1C)CCC)OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1cc(CCC)nc(n1)C)CN1CCOCCC1
• InChI: InChI=1S/C19H31N3O2/c1-4-6-9-18(15-22-10-7-12-23-13-11-22)24-19-14-17(8-5-2)20-16(3)21-19/h4,14,18H,1,5-13,15H2,2-3H3
• InChIKey: JNNYXOITMNPSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methyl-6-propylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• IUPAC传统名: 4-{2-[(2-methyl-6-propylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• 别名: 4-{2-[(2-methyl-6-propylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8596125
• LogD (pH = 7.4): 2.668096
• Log P: 3.522379
• 摩尔折射率: 98.0907 cm^3
• 极化性: 37.93415 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.42
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9