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

• ChemBase编号: 705143
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C(=O)(Nc1c(OCc2ncccc2)cccc1)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1OCc1ccccn1)Cc1nnc(o1)CC
• InChI: InChI=1S/C20H23N5O3/c1-3-18-23-24-19(28-18)13-25(4-2)20(26)22-16-10-5-6-11-17(16)27-14-15-9-7-8-12-21-15/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)
• InChIKey: SMSCNOMBROSDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.830694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7069778
• LogD (pH = 7.4): 1.7147366
• Log P: 1.714852
• 摩尔折射率: 106.4692 cm^3
• 极化性: 39.568928 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: 1.8
• LOG S: -2.22
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 8