1-(1,3-benzoxazol-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 691527
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NCc2nc(on2)C2OCCC2)CC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N5O3/c1-2-5-15-14(4-1)21-19(26-15)24-9-7-13(8-10-24)20-12-17-22-18(27-23-17)16-6-3-11-25-16/h1-2,4-5,13,16,20H,3,6-12H2
• InChIKey: KQEPTTAZRHGDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzoxazol-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(1,3-benzoxazol-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine
• 别名: 1-(1,3-benzoxazol-2-yl)-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.996214
• LogD (pH = 7.4): 2.3676345
• Log P: 2.5170598
• 摩尔折射率: 99.7012 cm^3
• 极化性: 38.84882 Å^3
• 极化表面积: 89.45 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: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.0
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 5