[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 471848
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: c1(nc(on1)CN(C(c1cc2c(OCCO2)cc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3/c1-19(22-13-14-23-24(17-22)32-16-15-31-23)30(2)18-25-28-27(29-33-25)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,19,26H,15-16,18H2,1-2H3
• InChIKey: MENBTDISMSLURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.487163
• LogD (pH = 7.4): 5.429279
• Log P: 5.4745708
• 摩尔折射率: 128.5484 cm^3
• 极化性: 49.166985 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: 4.6
• LOG S: -4.85
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7