[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 664822
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc(on1)CNCc1nc2c(o1)ccc(c2)C(C)(C)C)c1occc1
• Canonical SMILES: CC(c1ccc2c(c1)nc(o2)CNCc1onc(n1)c1ccco1)(C)C
• InChI: InChI=1S/C19H20N4O3/c1-19(2,3)12-6-7-14-13(9-12)21-16(25-14)10-20-11-17-22-18(23-26-17)15-5-4-8-24-15/h4-9,20H,10-11H2,1-3H3
• InChIKey: IAWAYUAZLASJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: [(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.699754
• LogD (pH = 7.4): 3.8565075
• Log P: 3.8589215
• 摩尔折射率: 106.3217 cm^3
• 极化性: 38.18027 Å^3
• 极化表面积: 90.12 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: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.98
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6