1-(6-hydroxy-4-{[3-(2-methylpropoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 426410
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)C)CC(CN(Cc2cc(OCC(C)C)ccc2)CC1)O
• Canonical SMILES: CC(COc1cccc(c1)CN1CCN(CC(C1)O)C(=O)C)C
• InChI: InChI=1S/C18H28N2O3/c1-14(2)13-23-18-6-4-5-16(9-18)10-19-7-8-20(15(3)21)12-17(22)11-19/h4-6,9,14,17,22H,7-8,10-13H2,1-3H3
• InChIKey: QJJTVKQWKHGDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[3-(2-methylpropoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[3-(2-methylpropoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-(3-isobutoxybenzyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39509204
• LogD (pH = 7.4): 1.1714687
• Log P: 1.4449534
• 摩尔折射率: 91.0919 cm^3
• 极化性: 35.72419 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5