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

• ChemBase编号: 743983
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCC(C(=O)N(CC)CC)CC1)C
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(s1)C)CC
• InChI: InChI=1S/C20H29N3O2S/c1-5-23(6-2)20(24)16-9-11-22(12-10-16)13-17-15(4)25-19(21-17)18-8-7-14(3)26-18/h7-8,16H,5-6,9-13H2,1-4H3
• InChIKey: CXECJYFBAJKDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0510427
• LogD (pH = 7.4): 2.6755402
• Log P: 3.0124824
• 摩尔折射率: 116.4801 cm^3
• 极化性: 41.044353 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: 2.72
• LOG S: -3.46
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4