2-[4-(dimethylamino)phenyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 624411
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H22N2O3/c1-16(2)13-5-3-12(4-6-13)9-15(19)17-7-8-20-11-14(18)10-17/h3-6,14,18H,7-11H2,1-2H3
• InChIKey: BGTYBDVCLUZUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-{[4-(dimethylamino)phenyl]acetyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41630185
• LogD (pH = 7.4): 0.50928766
• Log P: 0.5106121
• 摩尔折射率: 78.4468 cm^3
• 极化性: 29.839888 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: 0.6
• LOG S: -1.74
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3