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

• ChemBase编号: 703885
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C18H24N4O2/c1-21(13-16-9-5-6-12-24-16)18(23)17-14-22(20-19-17)11-10-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3
• InChIKey: PQQGLSAAURJUHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-2-ylmethyl)-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-phenylethyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 2.5803647
• LogD (pH = 7.4): 2.5803647
• Log P: 2.5803647
• 摩尔折射率: 104.0415 cm^3
• 极化性: 35.08664 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.79
• LOG S: -3.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6