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

• ChemBase编号: 647601
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(nc(c(o1)C)CN1CCN(CC2CC2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)CC1CC1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H27N3O/c1-17-22(16-26-13-11-25(12-14-26)15-18-9-10-18)24-23(27-17)21-8-4-6-19-5-2-3-7-20(19)21/h2-8,18H,9-16H2,1H3
• InChIKey: QTRGCPBIVRIWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(cyclopropylmethyl)-4-{[5-methyl-2-(1-naphthyl)-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): 0.9262584
• LogD (pH = 7.4): 2.68199
• Log P: 3.779511
• 摩尔折射率: 119.4815 cm^3
• 极化性: 44.11538 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -2.84
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5