1-({1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 758082
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c1(C(=O)N2CC(CN3C(=O)CCC3)CCC2)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C22H27N3O5/c1-28-19-7-2-3-8-20(19)29-15-17-12-18(23-30-17)22(27)25-11-4-6-16(14-25)13-24-10-5-9-21(24)26/h2-3,7-8,12,16H,4-6,9-11,13-15H2,1H3
• InChIKey: JEBVTQIXXSAHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[1-({5-[(2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3336265
• LogD (pH = 7.4): 1.3336266
• Log P: 1.3336266
• 摩尔折射率: 110.7531 cm^3
• 极化性: 42.014324 Å^3
• 极化表面积: 85.11 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: 0.62
• LOG S: -2.76
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6