2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 825228
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(noc1CN(C(=O)CC1N(Cc2cocc2)CCNC1=O)C)C(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1onc(n1)C(C)C)C)Cc1cocc1
• InChI: InChI=1S/C18H25N5O4/c1-12(2)17-20-15(27-21-17)10-22(3)16(24)8-14-18(25)19-5-6-23(14)9-13-4-7-26-11-13/h4,7,11-12,14H,5-6,8-10H2,1-3H3,(H,19,25)
• InChIKey: VYONWNBMAXJUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.031385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38606048
• LogD (pH = 7.4): 0.8480411
• Log P: 0.8587045
• 摩尔折射率: 98.475 cm^3
• 极化性: 37.229546 Å^3
• 极化表面积: 104.71 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: 7
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.38
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 7