(2-methoxyethyl)({2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl})methylamine

• ChemBase编号: 543650
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1c(nccc1OC)OC(CN(CCOC)C)CCC=C
• Canonical SMILES: COCCN(CC(Oc1nccc(n1)OC)CCC=C)C
• InChI: InChI=1S/C15H25N3O3/c1-5-6-7-13(12-18(2)10-11-19-3)21-15-16-9-8-14(17-15)20-4/h5,8-9,13H,1,6-7,10-12H2,2-4H3
• InChIKey: LRVACBGZILJDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl})methylamine
• IUPAC传统名: (2-methoxyethyl)({2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl})methylamine
• 别名: (2-methoxyethyl){2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.34738874
• LogD (pH = 7.4): 1.4086397
• Log P: 2.5035522
• 摩尔折射率: 83.1597 cm^3
• 极化性: 32.142136 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.07
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 11