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

• ChemBase编号: 529113
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(Cc1nonc1C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN(Cc1nonc1C)C
• InChI: InChI=1S/C18H22N4O4/c1-11-14(21-26-20-11)9-22(3)10-15-12(2)25-18(19-15)13-6-7-16(23-4)17(8-13)24-5/h6-8H,9-10H2,1-5H3
• InChIKey: SMRQSRAAIHZZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0833529
• LogD (pH = 7.4): 1.3679962
• Log P: 1.3731554
• 摩尔折射率: 107.0181 cm^3
• 极化性: 36.93302 Å^3
• 极化表面积: 86.65 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: 1.71
• LOG S: -1.63
• 极化表面积: 86.65 Å^2
• 可自由旋转的化学键: 5