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

• ChemBase编号: 588642
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C19H22N4O3/c1-12-18(22-26-21-12)17-5-4-10-23(17)11-16-13(2)25-19(20-16)14-6-8-15(24-3)9-7-14/h6-9,17H,4-5,10-11H2,1-3H3
• InChIKey: YDZRRMOQKSEJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[2-(4-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2193478
• LogD (pH = 7.4): 2.1093273
• Log P: 2.1485803
• 摩尔折射率: 107.8412 cm^3
• 极化性: 37.3461 Å^3
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.49
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 4