methyl({[5-(oxan-2-yl)furan-2-yl]methyl}){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine

• ChemBase编号: 444636
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1oc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)18-10-14(19-23-18)11-20(3)12-15-7-8-17(22-15)16-6-4-5-9-21-16/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3
• InChIKey: MYFSHZDGFGIHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl}){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: 1-(5-isopropylisoxazol-3-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1626887
• LogD (pH = 7.4): 2.911973
• Log P: 2.9383473
• 摩尔折射率: 89.9261 cm^3
• 极化性: 34.433388 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.85
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 6