N-(4-chloro-3-methylphenyl)-2-[(3-hydroxyadamantan-1-yl)amino]acetamide

• ChemBase编号: 650960
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)NCC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C19H25ClN2O2/c1-12-4-15(2-3-16(12)20)22-17(23)10-21-18-6-13-5-14(7-18)9-19(24,8-13)11-18/h2-4,13-14,21,24H,5-11H2,1H3,(H,22,23)
• InChIKey: CFALPRPHERJJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-[(3-hydroxyadamantan-1-yl)amino]acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-[(3-hydroxyadamantan-1-yl)amino]acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-[(3-hydroxy-1-adamantyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.450211
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3596564
• LogD (pH = 7.4): 1.2588077
• Log P: 2.540278
• 摩尔折射率: 96.1566 cm^3
• 极化性: 37.2154 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.39
• LOG S: -4.64
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4