5-[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole

• ChemBase编号: 384600
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(no1)C)C1N(Cc2cc(c(cc2)OCC=C(C)C)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCCC1c1onc(n1)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)9-11-25-18-8-7-16(12-19(18)24-4)13-23-10-5-6-17(23)20-21-15(3)22-26-20/h7-9,12,17H,5-6,10-11,13H2,1-4H3
• InChIKey: MQAUEQOQQWVDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
• 别名: 5-(1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.455436
• LogD (pH = 7.4): 3.5619574
• Log P: 3.632882
• 摩尔折射率: 103.1117 cm^3
• 极化性: 38.95609 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.66
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7