3-(1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 387191
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(c(oc1c1occc1)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1ccco1
• InChI: InChI=1S/C16H18N4O3/c1-10-15(19-23-18-10)13-5-3-7-20(13)9-12-11(2)22-16(17-12)14-6-4-8-21-14/h4,6,8,13H,3,5,7,9H2,1-2H3
• InChIKey: SRKDCQRPOFFSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6059265
• LogD (pH = 7.4): 1.3411765
• Log P: 1.3664982
• 摩尔折射率: 93.7689 cm^3
• 极化性: 31.747185 Å^3
• 极化表面积: 81.33 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: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.74
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4