N-methyl-3-(propan-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 439393
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1ON=C(C1)C(C)C)C
• Canonical SMILES: CN(C(=O)C1ON=C(C1)C(C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H23N5O2/c1-9(2)11-6-12(21-17-11)14(20)18(5)7-13-16-15-8-19(13)10(3)4/h8-10,12H,6-7H2,1-5H3
• InChIKey: JFBUJMQDOGZOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(propan-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.347431
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7151901
• LogD (pH = 7.4): 0.72162753
• Log P: 0.72171026
• 摩尔折射率: 80.4607 cm^3
• 极化性: 30.22356 Å^3
• 极化表面积: 72.61 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: 1.13
• LOG S: -2.31
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5