N,N-diethyl-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 699375
• 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)CN1CC(C(=O)N(CC)CC)CCC1)c1cscc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cscc1)CC
• InChI: InChI=1S/C19H27N3O2S/c1-4-22(5-2)19(23)15-7-6-9-21(11-15)12-17-14(3)24-18(20-17)16-8-10-25-13-16/h8,10,13,15H,4-7,9,11-12H2,1-3H3
• InChIKey: ZAKZUQSUUSXCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08872014
• LogD (pH = 7.4): 1.8491307
• Log P: 2.5258229
• 摩尔折射率: 111.4857 cm^3
• 极化性: 39.27861 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: 3.2
• LOG S: -2.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4