methyl 4-[5-methyl-4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]benzoate

• ChemBase编号: 761458
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1nonc1C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1nonc1C)C
• InChI: InChI=1S/C18H20N4O4/c1-11-15(21-26-20-11)9-22(3)10-16-12(2)25-17(19-16)13-5-7-14(8-6-13)18(23)24-4/h5-8H,9-10H2,1-4H3
• InChIKey: JWTKAHJXZDPJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-methyl-4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[5-methyl-4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-[5-methyl-4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}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): 1.4045788
• LogD (pH = 7.4): 1.6868739
• Log P: 1.6919749
• 摩尔折射率: 106.117 cm^3
• 极化性: 36.32578 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.45
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6