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

• ChemBase编号: 533089
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: c1(nnc(o1)CC)CN(C(=O)CCc1n(cnn1)C)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CCc1nncn1C)C(C)C
• InChI: InChI=1S/C14H22N6O2/c1-5-12-17-18-13(22-12)8-20(10(2)3)14(21)7-6-11-16-15-9-19(11)4/h9-10H,5-8H2,1-4H3
• InChIKey: UWQWYQRXHADSSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9177739
• LogD (pH = 7.4): -0.9176021
• Log P: -0.9176
• 摩尔折射率: 84.1755 cm^3
• 极化性: 30.514105 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.61
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7