4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 644009
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(oc(c1CN1CC(N2CCOCC2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)N1CCOCC1)c1cccs1
• InChI: InChI=1S/C18H25N3O2S/c1-14-16(19-18(23-14)17-5-3-11-24-17)13-20-6-2-4-15(12-20)21-7-9-22-10-8-21/h3,5,11,15H,2,4,6-10,12-13H2,1H3
• InChIKey: YMDDYTLUDNMLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)morpholine
• 别名: 4-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12524801
• LogD (pH = 7.4): 1.6271327
• Log P: 2.205194
• 摩尔折射率: 106.2339 cm^3
• 极化性: 37.725418 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.16
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4