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

• ChemBase编号: 485324
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(oc(c1CN1CC(C(=O)N(CC)CC)CCC1)C)c1sccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccs1)CC
• InChI: InChI=1S/C19H27N3O2S/c1-4-22(5-2)19(23)15-8-6-10-21(12-15)13-16-14(3)24-18(20-16)17-9-7-11-25-17/h7,9,11,15H,4-6,8,10,12-13H2,1-3H3
• InChIKey: UVAMLSSOXUVORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[5-methyl-2-(2-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): 0.2693184
• LogD (pH = 7.4): 1.9943272
• Log P: 2.522529
• 摩尔折射率: 111.2698 cm^3
• 极化性: 39.285995 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: 3.41
• LOG S: -2.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4