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

• ChemBase编号: 786471
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1CN1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)16-11-14(19-23-16)15-5-4-7-21(15)12-17-18-6-8-20(17)9-10-22-3/h6,8,11,13,15H,4-5,7,9-10,12H2,1-3H3
• InChIKey: OFTZZZKRBIKTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 5-isopropyl-3-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2337543
• LogD (pH = 7.4): 1.8974425
• Log P: 1.9213402
• 摩尔折射率: 89.7867 cm^3
• 极化性: 34.310795 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: 1.31
• LOG S: -1.63
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7