N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase编号: 854418
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(cnn1)CCC)CNC(=O)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCCn1cnnc1CNC(=O)C(Oc1ccc2c(c1)CCCC2)CC
• InChI: InChI=1S/C20H28N4O2/c1-3-11-24-14-22-23-19(24)13-21-20(25)18(4-2)26-17-10-9-15-7-5-6-8-16(15)12-17/h9-10,12,14,18H,3-8,11,13H2,1-2H3,(H,21,25)
• InChIKey: AJSPMFLEQZJVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC传统名: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• 别名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

理论计算性质

JChem

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.805729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.075438
• LogD (pH = 7.4): 3.0755534
• Log P: 3.0755565
• 摩尔折射率: 103.1047 cm^3
• 极化性: 38.876007 Å^3

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.19