3-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 592270
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(onc1CC)c1cc(NC(=O)N(Cc2ccncc2)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1onc(n1)CC)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O3/c1-3-18-23-19(28-24-18)16-5-4-6-17(13-16)22-20(26)25(11-12-27-2)14-15-7-9-21-10-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: XDDNCHMIMGDHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.035449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.799266
• LogD (pH = 7.4): 2.9081194
• Log P: 2.9097514
• 摩尔折射率: 117.8593 cm^3
• 极化性: 40.25496 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.29
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 8