2-(adamantan-1-yl)-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase编号: 629907
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H32N4O2/c1-14(19-23-21-13-24(19)4-3-5-26-2)22-18(25)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h13-17H,3-12H2,1-2H3,(H,22,25)
• InChIKey: XMYXNVGSWDWJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-(1-adamantyl)-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.257803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2531747
• LogD (pH = 7.4): 1.2532846
• Log P: 1.2532865
• 摩尔折射率: 102.0665 cm^3
• 极化性: 39.05508 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.89
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8