N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 537366
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c2cc(C(=O)N(Cc3cc(ccc3)C)CC3OCCC3)ccc2)cnnc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1cccc(c1)n1cnnc1)CC1CCCO1
• InChI: InChI=1S/C22H24N4O2/c1-17-5-2-6-18(11-17)13-25(14-21-9-4-10-28-21)22(27)19-7-3-8-20(12-19)26-15-23-24-16-26/h2-3,5-8,11-12,15-16,21H,4,9-10,13-14H2,1H3
• InChIKey: LYTGHRFRBAODCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(3-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7302988
• LogD (pH = 7.4): 2.730433
• Log P: 2.7304347
• 摩尔折射率: 121.0029 cm^3
• 极化性: 41.733856 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6