3-[2-(1,3,4-oxadiazol-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 389882
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c(c2nnco2)cccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1ccccc1c1ocnn1
• InChI: InChI=1S/C20H21N5O3/c26-20(23-18-9-2-1-8-17(18)19-24-22-14-28-19)25(13-16-7-5-11-27-16)12-15-6-3-4-10-21-15/h1-4,6,8-10,14,16H,5,7,11-13H2,(H,23,26)
• InChIKey: PIRWPCPMGHJNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,3,4-oxadiazol-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-[2-(1,3,4-oxadiazol-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-[2-(1,3,4-oxadiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.966666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3202018
• LogD (pH = 7.4): 1.3375963
• Log P: 1.3378344
• 摩尔折射率: 115.6065 cm^3
• 极化性: 39.61588 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.96
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6