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

• ChemBase编号: 601529
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1ccc(cc1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-23(2)20-10-8-18(9-11-20)14-22(27)25-13-12-24(16-21(26)17-25)15-19-6-4-3-5-7-19/h3-11,21,26H,12-17H2,1-2H3
• InChIKey: WMOJMUAFHAGIKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.022001484
• LogD (pH = 7.4): 1.7838542
• Log P: 2.3007052
• 摩尔折射率: 110.035 cm^3
• 极化性: 42.10624 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5