(4-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methyl}morpholin-2-yl)methanamine

• ChemBase编号: 536867
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: c1(CN2CC(OCC2)CN)c(ccc(c1)Cl)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1CN1CCOC(C1)CN)Cl
• InChI: InChI=1S/C15H21ClN2O2/c1-2-6-20-15-4-3-13(16)8-12(15)10-18-5-7-19-14(9-17)11-18/h2-4,8,14H,1,5-7,9-11,17H2
• InChIKey: IXGSZGRARPOJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methyl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methyl}morpholin-2-yl)methanamine
• 别名: ({4-[2-(allyloxy)-5-chlorobenzyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92164105
• LogD (pH = 7.4): 0.13041382
• Log P: 2.1365485
• 摩尔折射率: 81.7259 cm^3
• 极化性: 32.206036 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.98
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6