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

• ChemBase编号: 848268
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1cnn(c1)CCC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCn1cncn1
• InChI: InChI=1S/C11H15N5O2/c1-9(10-4-6-18-14-10)15(2)11(17)3-5-16-8-12-7-13-16/h4,6-9H,3,5H2,1-2H3
• InChIKey: ZCXXZEYBQNWJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19099665
• LogD (pH = 7.4): -0.19075662
• Log P: -0.19075355
• 摩尔折射率: 76.5614 cm^3
• 极化性: 24.176435 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.53
• LOG S: -1.02
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5