N-(2,2-dimethyloxan-4-yl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 331489
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-19(2)13-16(10-12-25-19)20-18(24)17-14-23(22-21-17)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,24)
• InChIKey: VMOIHHWPXULRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.840775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5964372
• LogD (pH = 7.4): 2.5964236
• Log P: 2.5964375
• 摩尔折射率: 108.4226 cm^3
• 极化性: 36.926243 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.86
• LOG S: -5.34
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6