{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]morpholin-2-yl}methanamine

• ChemBase编号: 533329
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C16H22N2O2/c1-11-3-4-15-14(7-11)12(2)16(20-15)10-18-5-6-19-13(8-17)9-18/h3-4,7,13H,5-6,8-10,17H2,1-2H3
• InChIKey: OVNXRODKDZENGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]morpholin-2-yl}methanamine
• 别名: ({4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]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): -1.8090057
• LogD (pH = 7.4): 0.0202235
• Log P: 2.0648928
• 摩尔折射率: 80.0962 cm^3
• 极化性: 32.31519 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.78
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3