N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]-4-oxoadamantane-1-carboxamide

• ChemBase编号: 672401
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: C12(C(=O)N(Cc3c(C)cccc3)C(CO)CC)CC3C(=O)C(C1)CC(C2)C3
• Canonical SMILES: CCC(N(C(=O)C12CC3CC(C2)C(=O)C(C1)C3)Cc1ccccc1C)CO
• InChI: InChI=1S/C23H31NO3/c1-3-20(14-25)24(13-17-7-5-4-6-15(17)2)22(27)23-10-16-8-18(11-23)21(26)19(9-16)12-23/h4-7,16,18-20,25H,3,8-14H2,1-2H3
• InChIKey: ZGXXMOFMGIOIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]-4-oxoadamantane-1-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]-4-oxoadamantane-1-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(2-methylbenzyl)-4-oxoadamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0943165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8397675
• LogD (pH = 7.4): 3.839792
• Log P: 3.8397923
• 摩尔折射率: 105.586 cm^3
• 极化性: 41.268272 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6