1-(adamantan-2-yl)-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 449296
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(nc(c(o1)C)CN1CCN(C2C3CC4CC2CC(C3)C4)CC1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C1C2CC3CC1CC(C2)C3)c1cocc1
• InChI: InChI=1S/C23H31N3O2/c1-15-21(24-23(28-15)18-2-7-27-14-18)13-25-3-5-26(6-4-25)22-19-9-16-8-17(11-19)12-20(22)10-16/h2,7,14,16-17,19-20,22H,3-6,8-13H2,1H3
• InChIKey: XMHSVHPSOHODAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-adamantyl)-4-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07113113
• LogD (pH = 7.4): 1.1771055
• Log P: 3.325505
• 摩尔折射率: 119.0529 cm^3
• 极化性: 42.9824 Å^3
• 极化表面积: 45.65 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: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -2.51
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 4