1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase编号: 405817
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1cc(n2cccc2)c(cc1)OCC)CC
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N(Cc1nnc(o1)CC)CC
• InChI: InChI=1S/C20H25N5O3/c1-4-18-22-23-19(28-18)14-24(5-2)20(26)21-15-9-10-17(27-6-3)16(13-15)25-11-7-8-12-25/h7-13H,4-6,14H2,1-3H3,(H,21,26)
• InChIKey: KXPUNOXUNIDXIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.764247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.444906
• LogD (pH = 7.4): 2.4449058
• Log P: 2.444906
• 摩尔折射率: 119.0367 cm^3
• 极化性: 40.685368 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.48
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8