(4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-2-yl)methanamine

• ChemBase编号: 851744
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N1CC(OCC1)CN)c1c(OCC(=C)C)cccc1
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C16H22N2O3/c1-12(2)11-21-15-6-4-3-5-14(15)16(19)18-7-8-20-13(9-17)10-18/h3-6,13H,1,7-11,17H2,2H3
• InChIKey: LGAFLXXMCBIXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-2-yl)methanamine
• 别名: 1-(4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.783782
• LogD (pH = 7.4): -0.5028862
• Log P: 1.1324608
• 摩尔折射率: 81.5322 cm^3
• 极化性: 31.660976 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.04
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5