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

• ChemBase编号: 708644
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(c(nnc1)CCNC(=O)CC12CC3CC(C1)CC(C2)C3)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H30N4O2/c1-25-5-4-23-13-21-22-17(23)2-3-20-18(24)12-19-9-14-6-15(10-19)8-16(7-14)11-19/h13-16H,2-12H2,1H3,(H,20,24)
• InChIKey: FGUZROHHWXRQAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.671025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8614195
• LogD (pH = 7.4): 0.8615733
• Log P: 0.86157525
• 摩尔折射率: 97.4066 cm^3
• 极化性: 37.218742 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: 0.48
• LOG S: -2.14
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8