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

• ChemBase编号: 428835
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(nc(c(o1)C)CN1CCC(N2CCOCC2)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)N1CCOCC1)c1sccc1C
• InChI: InChI=1S/C19H27N3O2S/c1-14-5-12-25-18(14)19-20-17(15(2)24-19)13-21-6-3-16(4-7-21)22-8-10-23-11-9-22/h5,12,16H,3-4,6-11,13H2,1-2H3
• InChIKey: RKXWVSHJELFBGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7192854
• LogD (pH = 7.4): 1.3995246
• Log P: 2.2612126
• 摩尔折射率: 111.4959 cm^3
• 极化性: 39.479877 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: 2.24
• LOG S: -1.8
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4