N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)propanamide

• ChemBase编号: 573224
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1c(noc1CN(C(=O)CCc1sccc1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1cccs1
• InChI: InChI=1S/C16H16N4O2S/c1-20(15(21)5-4-13-3-2-10-23-13)11-14-18-16(19-22-14)12-6-8-17-9-7-12/h2-3,6-10H,4-5,11H2,1H3
• InChIKey: WDQNZCNYLAZMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)propanamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4635575
• LogD (pH = 7.4): 2.4640996
• Log P: 2.4641066
• 摩尔折射率: 98.436 cm^3
• 极化性: 33.507057 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.39
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6