N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 566697
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(nnc(o1)CC)CN(C(=O)CCc1c(ncs1)C)CC
• Canonical SMILES: CCN(C(=O)CCc1scnc1C)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H20N4O2S/c1-4-12-16-17-13(20-12)8-18(5-2)14(19)7-6-11-10(3)15-9-21-11/h9H,4-8H2,1-3H3
• InChIKey: BANHOBZFWGIGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5777291
• LogD (pH = 7.4): 0.5780583
• Log P: 0.5780625
• 摩尔折射率: 82.0016 cm^3
• 极化性: 30.507586 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.23
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7