[(4-methanesulfonylmorpholin-2-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 503894
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CC(OCC1)CNCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-14(2)13-23-16-6-4-5-15(9-16)10-18-11-17-12-19(7-8-22-17)24(3,20)21/h4-6,9,17-18H,1,7-8,10-13H2,2-3H3
• InChIKey: QFRPQOQYCOFUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylmorpholin-2-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [(4-methanesulfonylmorpholin-2-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.07059
• LogD (pH = 7.4): -0.5479287
• Log P: 0.9303788
• 摩尔折射率: 93.8499 cm^3
• 极化性: 37.82747 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.74
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7