1-[(4-chlorophenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 354906
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c12c(N3CCN(Cc4ccc(Cl)cc4)CC3)ncnc1onc2C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H18ClN5O/c1-12-15-16(19-11-20-17(15)24-21-12)23-8-6-22(7-9-23)10-13-2-4-14(18)5-3-13/h2-5,11H,6-10H2,1H3
• InChIKey: HIWPOEHTBGGKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(4-chlorobenzyl)-1-piperazinyl]-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.473602
• LogD (pH = 7.4): 2.7090173
• Log P: 2.8101296
• 摩尔折射率: 95.2457 cm^3
• 极化性: 35.75839 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.42
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3