1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 381061
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H16ClN5O2/c1-11-7-13(24-19-11)9-21(2)16(23)15-10-22(20-18-15)8-12-5-3-4-6-14(12)17/h3-7,10H,8-9H2,1-2H3
• InChIKey: BHWSHWUBBQWCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1729758
• LogD (pH = 7.4): 2.1729803
• Log P: 2.1729803
• 摩尔折射率: 101.7592 cm^3
• 极化性: 33.43863 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.5
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5