N-methyl-1-(naphthalen-1-ylmethyl)-N-(1,2-oxazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 476036
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)Cc1nocc1
• InChI: InChI=1S/C19H17N5O2/c1-23(12-16-9-10-26-21-16)19(25)18-13-24(22-20-18)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-10,13H,11-12H2,1H3
• InChIKey: OIYLUSCQRGCDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(1,2-oxazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(1,2-oxazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3-isoxazolylmethyl)-N-methyl-1-(1-naphthylmethyl)-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): 2.588513
• LogD (pH = 7.4): 2.5885131
• Log P: 2.5885131
• 摩尔折射率: 108.4134 cm^3
• 极化性: 37.211533 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: 1.5
• LOG S: -3.19
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5