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

• ChemBase编号: 856173
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(CCN2C(=O)CCC2)CCCC1)C
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C21H29N3O2S/c1-15-8-9-19(27-15)21-22-18(16(2)26-21)14-24-11-4-3-6-17(24)10-13-23-12-5-7-20(23)25/h8-9,17H,3-7,10-14H2,1-2H3
• InChIKey: QNLOMRWTCHGWBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73633635
• LogD (pH = 7.4): 2.4705164
• Log P: 3.027981
• 摩尔折射率: 118.8486 cm^3
• 极化性: 42.158443 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -2.95
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6