N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 752158
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(n[nH]c1C)CCC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H18N6O2/c1-11-18-15(20-19-11)5-6-16(23)22(2)10-13-8-14(21-24-13)12-4-3-7-17-9-12/h3-4,7-9H,5-6,10H2,1-2H3,(H,18,19,20)
• InChIKey: NQKBEMWWFJIACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.13126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69011766
• LogD (pH = 7.4): 0.6990661
• Log P: 0.70704556
• 摩尔折射率: 89.0329 cm^3
• 极化性: 34.07768 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.88
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6