methyl 4-(5-methyl-4-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 564286
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1cccc(n1)C)C
• InChI: InChI=1S/C23H26N4O3/c1-16-5-4-6-21(24-16)27-13-11-26(12-14-27)15-20-17(2)30-22(25-20)18-7-9-19(10-8-18)23(28)29-3/h4-10H,11-15H2,1-3H3
• InChIKey: VGUWCPGSOZGQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3413588
• LogD (pH = 7.4): 3.2921724
• Log P: 3.4122095
• 摩尔折射率: 126.3612 cm^3
• 极化性: 44.372265 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -5.03
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5