(1,4-dioxan-2-ylmethyl)({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 618784
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc(on1)CN(CC1OCCOC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CC1OCCOC1
• InChI: InChI=1S/C22H25N3O3/c1-25(14-19-16-26-12-13-27-19)15-20-23-22(24-28-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19,21H,12-16H2,1H3
• InChIKey: NJPYPBRTHCCIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl){[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7469127
• LogD (pH = 7.4): 3.5243933
• Log P: 3.5529826
• 摩尔折射率: 108.3478 cm^3
• 极化性: 41.446354 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.31
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7