4-(3,6-dimethylpyrazin-2-yl)-2-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenol

• ChemBase编号: 527996
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1c(oc(n1)CN(Cc1cc(c2nc(cnc2C)C)ccc1O)C)c1ccccc1
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nc(C)cnc1C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-15-12-24-16(2)22(25-15)18-9-10-20(29)19(11-18)13-28(3)14-21-26-27-23(30-21)17-7-5-4-6-8-17/h4-12,29H,13-14H2,1-3H3
• InChIKey: RZOTZDSNFNCZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-2-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-2-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenol
• 别名: 4-(3,6-dimethyl-2-pyrazinyl)-2-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.355766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33565825
• LogD (pH = 7.4): 1.8478585
• Log P: 1.9122647
• 摩尔折射率: 126.1818 cm^3
• 极化性: 45.662533 Å^3
• 极化表面积: 88.17 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.78
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6