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

• ChemBase编号: 780281
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(no1)CC)c1c(NC(=O)NC(c2n(ccn2)C)C2CC2)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H22N6O2/c1-3-15-22-18(27-24-15)13-6-4-5-7-14(13)21-19(26)23-16(12-8-9-12)17-20-10-11-25(17)2/h4-7,10-12,16H,3,8-9H2,1-2H3,(H2,21,23,26)
• InChIKey: DDCIMVFPQOUXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.070354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6756608
• LogD (pH = 7.4): 3.1860716
• Log P: 3.2012153
• 摩尔折射率: 112.9418 cm^3
• 极化性: 38.31964 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.44
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6