(4-{[4-(5-methylfuran-2-yl)phenyl]methyl}morpholin-2-yl)methanamine

• ChemBase编号: 536679
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(oc(cc1)C)c1ccc(CN2CC(OCC2)CN)cc1
• Canonical SMILES: NCC1OCCN(C1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C17H22N2O2/c1-13-2-7-17(21-13)15-5-3-14(4-6-15)11-19-8-9-20-16(10-18)12-19/h2-7,16H,8-12,18H2,1H3
• InChIKey: NHOMXSJNVCXZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-(5-methylfuran-2-yl)phenyl]methyl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{[4-(5-methylfuran-2-yl)phenyl]methyl}morpholin-2-yl)methanamine
• 别名: ({4-[4-(5-methyl-2-furyl)benzyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0032783
• LogD (pH = 7.4): -0.1782436
• Log P: 1.8659587
• 摩尔折射率: 83.972 cm^3
• 极化性: 34.00178 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.01
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 4