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

• ChemBase编号: 862102
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: c1(nc(on1)CN1C(c2c(OC)cccc2)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O2/c1-31-24-17-9-8-15-22(24)23-16-10-18-30(23)19-25-28-27(29-32-25)26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-15,17,23,26H,10,16,18-19H2,1H3
• InChIKey: ADOPHDXXLYVRLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6254096
• LogD (pH = 7.4): 5.787036
• Log P: 5.86947
• 摩尔折射率: 126.8466 cm^3
• 极化性: 48.504013 Å^3

Provided by Chembridge

• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.5