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

• ChemBase编号: 849317
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: n1c(oc(c1CN1CCN(C2C3CC4CC2CC(C3)C4)CC1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C1C2CC3CC1CC(C2)C3)c1ccco1
• InChI: InChI=1S/C23H31N3O2/c1-15-20(24-23(28-15)21-3-2-8-27-21)14-25-4-6-26(7-5-25)22-18-10-16-9-17(12-18)13-19(22)11-16/h2-3,8,16-19,22H,4-7,9-14H2,1H3
• InChIKey: WPCHTOJUHYCHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-adamantyl)-4-{[2-(2-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): -0.14797108
• LogD (pH = 7.4): 1.1108607
• Log P: 3.2455063
• 摩尔折射率: 118.9304 cm^3
• 极化性: 42.98882 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: 4.28
• LOG S: -2.64
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 4