5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole

• ChemBase编号: 642159
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(onc(c1)C)C1N(Cc2ccc(n3cncc3)cc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H20N4O/c1-14-11-18(23-20-14)17-3-2-9-21(17)12-15-4-6-16(7-5-15)22-10-8-19-13-22/h4-8,10-11,13,17H,2-3,9,12H2,1H3
• InChIKey: YFVRTEQCNISXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• IUPAC传统名: 5-(1-{[4-(imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• 别名: 5-{1-[4-(1H-imidazol-1-yl)benzyl]pyrrolidin-2-yl}-3-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98914653
• LogD (pH = 7.4): 1.2179028
• Log P: 2.2837615
• 摩尔折射率: 100.2839 cm^3
• 极化性: 34.753544 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.9
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4