1-[(1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 482061
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1CC(CN2C(=O)CCC2)CCC1)c1cocc1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C19H25N3O3/c1-14-17(20-19(25-14)16-6-9-24-13-16)12-21-7-2-4-15(10-21)11-22-8-3-5-18(22)23/h6,9,13,15H,2-5,7-8,10-12H2,1H3
• InChIKey: RUIFCNWNEZSRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9048426
• LogD (pH = 7.4): 0.8031193
• Log P: 1.2854439
• 摩尔折射率: 104.8894 cm^3
• 极化性: 36.764576 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -0.95
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5