{4-[3-(dimethylamino)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 547354
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C15H22N2O3/c1-16(2)14-5-3-4-13(8-14)15(19)17-6-7-20-11-12(9-17)10-18/h3-5,8,12,18H,6-7,9-11H2,1-2H3
• InChIKey: IGHHCIQEWFBQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(dimethylamino)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[3-(dimethylamino)benzoyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[3-(dimethylamino)benzoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5171796
• LogD (pH = 7.4): 0.524373
• Log P: 0.5244655
• 摩尔折射率: 79.2826 cm^3
• 极化性: 29.627861 Å^3
• 极化表面积: 53.01 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: 1
• Log P: -0.43
• LOG S: -2.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3