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

• ChemBase编号: 554956
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(onc(c1)C)C1N(Cc2cc(OCCCn3cncc3)ccc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cccc(c1)OCCCn1ccnc1
• InChI: InChI=1S/C21H26N4O2/c1-17-13-21(27-23-17)20-7-3-10-25(20)15-18-5-2-6-19(14-18)26-12-4-9-24-11-8-22-16-24/h2,5-6,8,11,13-14,16,20H,3-4,7,9-10,12,15H2,1H3
• InChIKey: WLYIAJXZFQLMAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6303948
• LogD (pH = 7.4): 1.592861
• Log P: 2.3298123
• 摩尔折射率: 105.6046 cm^3
• 极化性: 40.19384 Å^3
• 极化表面积: 56.32 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: 0
• Log P: 1.77
• LOG S: -2.38
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8