1-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 338453
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(Cc1nocc1)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C16H17N5O3/c1-20(10-13-7-8-24-18-13)16(22)15-11-21(19-17-15)9-12-3-5-14(23-2)6-4-12/h3-8,11H,9-10H2,1-2H3
• InChIKey: DTQLZLNYKZVKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3-isoxazolylmethyl)-1-(4-methoxybenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4413648
• LogD (pH = 7.4): 1.441365
• Log P: 1.441365
• 摩尔折射率: 98.4264 cm^3
• 极化性: 32.305477 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.82
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5