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

• ChemBase编号: 642475
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c1(nc(on1)CN(CC1Oc2c(OC1)cccc2)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(CC1COc2c(O1)cccc2)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O3/c1-29(16-21-18-30-22-14-8-9-15-23(22)31-21)17-24-27-26(28-32-24)25(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,21,25H,16-18H2,1H3
• InChIKey: GLAPRSNXGLWSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-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): 4.4868464
• LogD (pH = 7.4): 5.171842
• Log P: 5.1936736
• 摩尔折射率: 123.2762 cm^3
• 极化性: 47.329105 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.78
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7