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

• ChemBase编号: 508412
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(noc1CCNC(=O)Nc1cc(n2cccc2)c(cc1)OCC)C1CC1
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C20H23N5O3/c1-2-27-17-8-7-15(13-16(17)25-11-3-4-12-25)22-20(26)21-10-9-18-23-19(24-28-18)14-5-6-14/h3-4,7-8,11-14H,2,5-6,9-10H2,1H3,(H2,21,22,26)
• InChIKey: COKKWFUHZRZHTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.998491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4638124
• LogD (pH = 7.4): 3.4638124
• Log P: 3.4638124
• 摩尔折射率: 116.7373 cm^3
• 极化性: 39.963367 Å^3
• 极化表面积: 94.21 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: 2
• Log P: 1.92
• LOG S: -3.62
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 8