N-methyl-2-(naphthalen-2-yloxy)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 479201
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C(Oc1cc2c(cc1)cccc2)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)24-13-21-22-19(24)12-23(4)20(25)15(3)26-18-10-9-16-7-5-6-8-17(16)11-18/h5-11,13-15H,12H2,1-4H3
• InChIKey: FTBLGJJZACDIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(naphthalen-2-yloxy)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(naphthalen-2-yloxy)propanamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.251389
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.207873
• LogD (pH = 7.4): 2.207984
• Log P: 2.2079854
• 摩尔折射率: 102.3402 cm^3
• 极化性: 39.89576 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: 2.56
• LOG S: -3.96
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6