5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one

• ChemBase编号: 464394
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(noc1C1CN(C(=O)CC1)CCCN1C(=O)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(CN1CCCN1CCCC1=O)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H26N4O3/c1-15-6-2-3-7-17(15)20-22-21(28-23-20)16-9-10-19(27)25(14-16)13-5-12-24-11-4-8-18(24)26/h2-3,6-7,16H,4-5,8-14H2,1H3
• InChIKey: HUXRJFLYPGLBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-piperidinone

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1140149
• LogD (pH = 7.4): 2.114015
• Log P: 2.114015
• 摩尔折射率: 116.8159 cm^3
• 极化性: 40.550484 Å^3
• 极化表面积: 79.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.92
• 极化表面积: 79.54 Å^2