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

• ChemBase编号: 439082
• 分子式: C13H18ClN5O2
• 平均质量: 311.76732
• 单一同位素质量: 311.11490252
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1cc(no1)Cl)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C13H18ClN5O2/c1-9(2)19-8-15-16-12(19)7-18(3)13(20)5-4-10-6-11(14)17-21-10/h6,8-9H,4-5,7H2,1-3H3
• InChIKey: HBDUGMKKYNMDEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36449778
• LogD (pH = 7.4): 0.36460873
• Log P: 0.36461014
• 摩尔折射率: 82.0965 cm^3
• 极化性: 29.781565 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.9
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6