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

• ChemBase编号: 410121
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(nnc(o1)C)CN(Cc1cc(c(cc1)OC)COCC)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C16H23N3O3/c1-5-21-11-14-8-13(6-7-15(14)20-4)9-19(3)10-16-18-17-12(2)22-16/h6-8H,5,9-11H2,1-4H3
• InChIKey: SUAITZROGJXIDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.036158025
• LogD (pH = 7.4): 0.8525816
• Log P: 0.8917
• 摩尔折射率: 86.6855 cm^3
• 极化性: 32.57866 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.15
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8