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

• ChemBase编号: 691271
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: n1c(noc1C)CN(C(=O)CCc1c(ncs1)C)CC
• Canonical SMILES: CCN(C(=O)CCc1scnc1C)Cc1noc(n1)C
• InChI: InChI=1S/C13H18N4O2S/c1-4-17(7-12-15-10(3)19-16-12)13(18)6-5-11-9(2)14-8-20-11/h8H,4-7H2,1-3H3
• InChIKey: OECVZJCQCITQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-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): 1.221478
• LogD (pH = 7.4): 1.2218529
• Log P: 1.2218577
• 摩尔折射率: 77.2489 cm^3
• 极化性: 28.68123 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: 0.24
• LOG S: -2.86
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6