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

• ChemBase编号: 325273
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c1(nc(on1)CN1C(c2cc(OC)ccc2)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C23H27N3O5/c1-27-16-8-5-7-15(13-16)18-9-6-12-26(18)14-20-24-23(25-31-20)17-10-11-19(28-2)22(30-4)21(17)29-3/h5,7-8,10-11,13,18H,6,9,12,14H2,1-4H3
• InChIKey: ZWXXSYHASSCTSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8378735
• LogD (pH = 7.4): 3.3770716
• Log P: 3.624631
• 摩尔折射率: 127.6315 cm^3
• 极化性: 45.395767 Å^3
• 极化表面积: 79.08 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: 8
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.7
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4