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

• ChemBase编号: 335358
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(C1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C1CCOCC1
• InChI: InChI=1S/C20H22N4O2/c1-23(17-9-11-26-12-10-17)20(25)19-14-24(22-21-19)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,14,17H,9-13H2,1H3
• InChIKey: XLGXEQLFJFYKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(oxan-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(oxan-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(1-naphthylmethyl)-N-(tetrahydro-2H-pyran-4-yl)-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): 2.3792086
• LogD (pH = 7.4): 2.3792088
• Log P: 2.3792088
• 摩尔折射率: 111.3565 cm^3
• 极化性: 38.968468 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -3.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4