2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[3-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 405201
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(CC(=O)N2CC(N3CCCC3)CCC2)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16-19(22-21(26-16)17-8-3-2-4-9-17)14-20(25)24-13-7-10-18(15-24)23-11-5-6-12-23/h2-4,8-9,18H,5-7,10-15H2,1H3
• InChIKey: FRLYFKMESPBXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[3-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[3-(pyrrolidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5461111
• LogD (pH = 7.4): 1.0076354
• Log P: 2.6934834
• 摩尔折射率: 112.3412 cm^3
• 极化性: 39.88131 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4