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

• ChemBase编号: 522316
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)C)CC(CN(Cc2ccc(cc2)OCCc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-18(25)24-13-12-23(16-21(26)17-24)15-20-7-9-22(10-8-20)27-14-11-19-5-3-2-4-6-19/h2-10,21,26H,11-17H2,1H3
• InChIKey: LDYLMRMXUDVHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[4-(2-phenylethoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[4-(2-phenylethoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-[4-(2-phenylethoxy)benzyl]-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): 0.3414405
• LogD (pH = 7.4): 1.9243277
• Log P: 2.2137847
• 摩尔折射率: 106.7153 cm^3
• 极化性: 41.560413 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6