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

• ChemBase编号: 772024
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: n1nn(cn1)CCC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCn1cnnn1
• InChI: InChI=1S/C10H14N6O2/c1-8(9-4-6-18-12-9)15(2)10(17)3-5-16-7-11-13-14-16/h4,6-8H,3,5H2,1-2H3
• InChIKey: BORMEMNHEWXYIS-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-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55262834
• LogD (pH = 7.4): -0.5526281
• Log P: -0.5526281
• 摩尔折射率: 75.9605 cm^3
• 极化性: 23.37205 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: -1.26
• LOG S: -1.26
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5