methyl 6-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 702498
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2nc(C(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-25-18(24)16-7-4-5-14(20-16)13-22-9-11-23(12-10-22)19-21-15-6-2-3-8-17(15)26-19/h2-8H,9-13H2,1H3
• InChIKey: CCSOPMGRCRLQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2774732
• LogD (pH = 7.4): 2.7267134
• Log P: 2.7368786
• 摩尔折射率: 96.2619 cm^3
• 极化性: 38.083714 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.93
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5