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

• ChemBase编号: 438400
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(noc(c1)C)C1N(Cc2c(OCCn3cncc3)cccc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C20H24N4O2/c1-16-13-18(22-26-16)19-6-4-9-24(19)14-17-5-2-3-7-20(17)25-12-11-23-10-8-21-15-23/h2-3,5,7-8,10,13,15,19H,4,6,9,11-12,14H2,1H3
• InChIKey: WOAYGIYQMJVHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54438895
• LogD (pH = 7.4): 2.418764
• Log P: 2.6517038
• 摩尔折射率: 100.9728 cm^3
• 极化性: 38.3555 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.98
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7