(furan-2-ylmethyl)(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 767823
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: n1c(cc(o1)CN(Cc1occc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccco1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H16N2O2/c1-18(11-14-8-5-9-19-14)12-15-10-16(17-20-15)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3
• InChIKey: NYLZXHDAEAXDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: (furan-2-ylmethyl)(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (2-furylmethyl)methyl[(3-phenyl-5-isoxazolyl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1986402
• LogD (pH = 7.4): 2.7538657
• Log P: 3.0169845
• 摩尔折射率: 77.6879 cm^3
• 极化性: 30.780128 Å^3
• 极化表面积: 42.41 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: 0
• Log P: 2.47
• LOG S: -2.26
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5