3-(diphenylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 709691
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(nc(on1)CN1CCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)c1noc(n1)CN1CCCC1
• InChI: InChI=1S/C20H21N3O/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)20-21-18(24-22-20)15-23-13-7-8-14-23/h1-6,9-12,19H,7-8,13-15H2
• InChIKey: CJDJXDJMHXYPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(diphenylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• 别名: 3-(diphenylmethyl)-5-(1-pyrrolidinylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6924114
• LogD (pH = 7.4): 4.1095023
• Log P: 4.279003
• 摩尔折射率: 96.1006 cm^3
• 极化性: 36.388607 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.29
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5