N-(3-hydroxyadamantan-1-yl)-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 726372
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C12(NC(=O)CC(=O)Nc3c(C)cccc3)CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C20H26N2O3/c1-13-4-2-3-5-16(13)21-17(23)7-18(24)22-19-8-14-6-15(9-19)11-20(25,10-14)12-19/h2-5,14-15,25H,6-12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: KZUXNDQOCSLRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyadamantan-1-yl)-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-(3-hydroxyadamantan-1-yl)-N'-(2-methylphenyl)propanediamide
• 别名: N-(3-hydroxy-1-adamantyl)-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• 极化性: 36.879765 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.157529
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7367446
• LogD (pH = 7.4): 1.7367439
• Log P: 1.7367446
• 摩尔折射率: 96.2805 cm^3

Provided by Chembridge

• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 1.5
• LOG S: -2.98