methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(3-methyl-1-benzofuran-2-yl)methyl]amine

• ChemBase编号: 322950
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(c(c2c(o1)cccc2)C)CN(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(Cc1oc2c(c1C)cccc2)C
• InChI: InChI=1S/C16H18N2O2/c1-11-8-13(20-17-11)9-18(3)10-16-12(2)14-6-4-5-7-15(14)19-16/h4-8H,9-10H2,1-3H3
• InChIKey: VRWGBDNRLVLEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(3-methyl-1-benzofuran-2-yl)methyl]amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(3-methyl-1-benzofuran-2-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-1-benzofuran-2-yl)-N-[(3-methylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5132694
• LogD (pH = 7.4): 2.2039359
• Log P: 2.6475782
• 摩尔折射率: 78.8841 cm^3
• 极化性: 30.858486 Å^3
• 极化表面积: 42.41 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: 0
• Log P: 3.08
• LOG S: -2.79
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 4