{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 627261
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CN(Cc1cc(c(cc1)OC)COC)C)c1cnccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H22N4O3/c1-23(11-14-6-7-17(25-3)16(9-14)13-24-2)12-18-21-19(22-26-18)15-5-4-8-20-10-15/h4-10H,11-13H2,1-3H3
• InChIKey: PCPVMWMYRBBXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[4-methoxy-3-(methoxymethyl)phenyl]-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0182768
• LogD (pH = 7.4): 2.2554126
• Log P: 2.35538
• 摩尔折射率: 110.4409 cm^3
• 极化性: 38.34984 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.28
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8