1-(4-hydroxy-3-methylbenzoyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 723741
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)c1cc(c(cc1)O)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C15H21NO4/c1-11-9-12(3-4-13(11)18)14(19)16-7-2-5-15(20,10-17)6-8-16/h3-4,9,17-18,20H,2,5-8,10H2,1H3
• InChIKey: VJPXIDUDYZMPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-3-methylbenzoyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(4-hydroxy-3-methylbenzoyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-(4-hydroxy-3-methylbenzoyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 8.828976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.54998064
• LogD (pH = 7.4): 0.5344015
• Log P: 0.5501833
• 摩尔折射率: 76.5027 cm^3
• 极化性: 28.962101 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.43
• LOG S: -0.29
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2