N-[(4-hydroxyazepan-4-yl)methyl]-3,5-dimethylbenzamide

• ChemBase编号: 661882
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(c1cc(cc(c1)C)C)NCC1(CCNCCC1)O
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C16H24N2O2/c1-12-8-13(2)10-14(9-12)15(19)18-11-16(20)4-3-6-17-7-5-16/h8-10,17,20H,3-7,11H2,1-2H3,(H,18,19)
• InChIKey: DVUPPLXEPNZEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-3,5-dimethylbenzamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-3,5-dimethylbenzamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.290026
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7377521
• LogD (pH = 7.4): -0.8887877
• Log P: 1.4691925
• 摩尔折射率: 81.0984 cm^3
• 极化性: 30.995054 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.44
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3