N-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 454466
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCC1COCCO1
• InChI: InChI=1S/C16H20N4O3/c21-16(17-10-14-12-22-8-9-23-14)15-11-20(19-18-15)7-6-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H,17,21)
• InChIKey: KOUPVJFQKXTYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.697211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2878218
• LogD (pH = 7.4): 1.2878027
• Log P: 1.2878221
• 摩尔折射率: 96.0773 cm^3
• 极化性: 32.13426 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -3.46
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6