3-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[4-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 485338
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(onc1C(C)C)C(NC(=O)Nc1ccc(OCc2ncccc2)cc1)C
• Canonical SMILES: O=C(NC(c1onc(n1)C(C)C)C)Nc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H23N5O3/c1-13(2)18-24-19(28-25-18)14(3)22-20(26)23-15-7-9-17(10-8-15)27-12-16-6-4-5-11-21-16/h4-11,13-14H,12H2,1-3H3,(H2,22,23,26)
• InChIKey: GFDBNIZKACBPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-[4-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.098796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6503782
• LogD (pH = 7.4): 3.6581974
• Log P: 3.6582983
• 摩尔折射率: 105.7665 cm^3
• 极化性: 39.566067 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.24
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7