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

• ChemBase编号: 495503
• 分子式: C25H23N5O
• 平均质量: 409.48302
• 单一同位素质量: 409.19026038
• SMILES: c1(nc(on1)CN(Cc1nc2c([nH]1)cccc2)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H23N5O/c1-30(16-22-26-20-14-8-9-15-21(20)27-22)17-23-28-25(29-31-23)24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,24H,16-17H2,1H3,(H,26,27)
• InChIKey: GIPQOFAKUOVFMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8992076
• LogD (pH = 7.4): 5.118963
• Log P: 5.1226406
• 摩尔折射率: 121.4097 cm^3
• 极化性: 47.371944 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.0
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7