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

• ChemBase编号: 709128
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: n1c(noc1CN(C(C)C)CCOC)c1ccc(cc1)OC
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H23N3O3/c1-12(2)19(9-10-20-3)11-15-17-16(18-22-15)13-5-7-14(21-4)8-6-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: JNIHEIGFDFSNBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7659872
• LogD (pH = 7.4): 2.3764114
• Log P: 2.6924713
• 摩尔折射率: 96.629 cm^3
• 极化性: 33.338108 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: 2.41
• LOG S: -0.37
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5